CCL:G: Solvent-corrected Gibbs free energies

From: Andreas Klamt <klamt~!~cosmologic.de>
Subject: CCL:G: Solvent-corrected Gibbs free energies
Date: Mon, 31 Oct 2011 21:56:41 +0100

Sent to CCL by: Andreas Klamt [klamt[-]cosmologic.de] Sear Sue,

perhaps have a look at
Ho J., Klamt A., Coote M.L. Comment on the correct use of continuum solvent models. J. Phys. Chem. A (2010), 114(51), 13442–13444

This exactly handles your questions.

Best regards

Andreas

Am 31.10.2011 19:24, schrieb Arne Dieckmann adieckma(_)googlemail.com:

 Sent to CCL by: Arne Dieckmann [adieckma]=[googlemail.com]
 Dear Sue,
 here is a link to the Gaussian 03 User Reference Guide answering your question:
 http://www.inc.bme.hu/common/g03_man/g_ur/k_scrf.htm
 You have to use the total free energy in solution with all non-electrostatic
 terms.
 Cheers,
 Arne
 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 Dr. Arne Dieckmann
 Houk Research Lab
 University of California, Los Angeles
 email: adieckma[A]googlemail.com
 On Oct 31, 2011, at 7:12 AM, Sue Lam chsue2004^^^yahoo.com wrote:

Dear Arne,
 Thanks for your reply. Sorry for the confusion.
 Below is an example from the Gaussian manual. For the output file in Gaussian
 03, we could obtain
 (1) Total free energy in solution: with all non electrostatic terms
 (2) Solvent-phase electronic energies, which is the value associated with
 SCF(Done)
 I am not sure which value I should use if I include the thermal correction to
 Gibbs free energy from the vibrational frequency calculation.
 SCF Done:  E(RHF) =  -98.569083211     A.U. after    5 cycles
           Convg  =    0.4249D-05             -V/T =  2.0033
           S**2   =   0.0000
 --------------------------------------------------------------------
 Variational PCM results
 =======================
 <psi(f)|   H   |psi(f)>                 (a.u.) =     -98.568013
 <psi(f)|H+V(f)/2|psi(f)>                (a.u.) =     -98.569083
 Total free energy in solution:
  with all non electrostatic terms       (a.u.) =     -98.573228
 --------------------------------------------------------------------
 (Polarized solute)-Solvent               (kcal/mol) =      -3.27
 --------------------------------------------------------------------
 Cavitation energy                        (kcal/mol) =       5.34
 Dispersion energy                        (kcal/mol) =      -3.08
 Repulsion energy                         (kcal/mol) =       0.34
 Total non electrostatic                  (kcal/mol) =       2.60
 --------------------------------------------------------------------
 Best regards,
 Sue
 --- On Mon, 10/31/11, Arne Dieckmann adieckma**googlemail.com
 <owner-chemistry::ccl.net> wrote:

From: Arne Dieckmann adieckma**googlemail.com
 <owner-chemistry::ccl.net>

Subject: CCL:G: Solvent-corrected Gibbs free energies
 To: "L, Sue " <chsue2004::yahoo.com>
 Date: Monday, October 31, 2011, 12:48 PM
 Sent to CCL by: Arne Dieckmann [adieckma###googlemail.com]
 Hi Sue,
 the two methods you are describing are exactly the same, as you are only
 changing the order in which different quantities are added.
 Cheers,
 Arne
 On Oct 30, 2011, at 9:08 PM, Sue L chsue2004^^yahoo.com wrote:

 Sent to CCL by: "Sue  L" [chsue2004]_[yahoo.com]
 Dear CCL users,
 Could someone help me with the following question?
 If I want to calculate the solvent-corrected Gibbs free energies of the
 molecules based on the gas-phase optimized geometry usinf gaussian 03. Which of
 the following methods is more appropriate?

From the vibrational frequency calculation of the
 gas-phase optimized structure, I could obtain the thermal correction to Gibbs
 Free Energy

From the single-point PCM calculation, I could obtain
 the total free energy in solution: with all non electrostatic terms as well as
 solvent-phase electronic energies (The energy value associated with SCF(Done))

 (1) The solvent-corrected Gibbs free energies = the total free energy in
 solution + thermal correction to Gibbs Free Energy
 Or
 (2) The solvent-corrected Gibbs free energies = gas-phase Gibbs free energies +
 (solvent-phase electronic energies  - gas-phase electronic energies)
 Thank you very much for your kind help.
 Best regards,
 Sue--130478739-893504848-1320070366=:1570

Content-Type: text/html; charset=iso-8859-1
 Content-Transfer-Encoding: quoted-printable
 <table cellspacing="0" cellpadding="0" border="0" ><tr><td
 valign="top" style="font: inherit;"><P style="MARGIN: 0in 0in 10pt"
 class=MsoNormal><SPAN style="mso-fareast-language: ZH-HK"><FONT
 size=3><FONT face=Calibri>Dear Arne,<?xml:namespace prefix = o ns =
 "urn:schemas-microsoft-com:office:office"
 /><o:p></o:p></FONT></FONT></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="mso-fareast-language: ZH-HK"><FONT size=3><FONT
 face=Calibri>Thanks for your reply. Sorry for the
 confusion.<o:p></o:p></FONT></FONT></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; FONT-SIZE: 10pt;
 mso-fareast-language: ZH-HK">Below is an example from the Gaussian manual.
 </SPAN><SPAN style="mso-fareast-language: ZH-HK"><FONT
 size=3><FONT face=Calibri>For the output file in Gaussian 03, we could
 obtain<o:p></o:p></FONT></FONT></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="mso-fareast-language: ZH-HK"><FONT size=3><FONT
 face=Calibri>(1) Total free energy in solution: with all non electrostatic
 terms&nbsp;<SPAN style="mso-spacerun:
 yes">&nbsp;</SPAN></FONT></FONT></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="mso-fareast-language: ZH-HK"><FONT size=3 face=Calibri>(2)
 </FONT></SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt; mso-fareast-language:
 ZH-HK">S</SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt">olvent-phase electronic
 energies</SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt; mso-fareast-language: ZH-HK">, which
 is the value </SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt">associated with
 SCF(Done</SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt; mso-fareast-language:
 ZH-HK">)<o:p></o:p></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="mso-fareast-language: ZH-HK"><FONT size=3 face=Calibri>I am not
 sure which value I should use if I include the
 </FONT></SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt">thermal correction to Gibbs free
 energy</SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt; mso-fareast-language: ZH-HK"> from the
 </SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt">vibrational frequency
 calculation</SPAN><SPAN style="LINE-HEIGHT: 115%; FONT-FAMILY:
 'Arial','sans-serif'; FONT-SIZE: 10pt; mso-fareast-language:
 ZH-HK">.<o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><B><SPAN
 style="FONT-FAMILY: 'Courier New'; COLOR: black; FONT-SIZE: 10pt;
 mso-fareast-font-family: 'Times New Roman'">SCF Done:<SPAN
 style="mso-spacerun: yes">&nbsp; </SPAN>E(RHF) =<SPAN
 style="mso-spacerun: yes">&nbsp;
 </SPAN>-98.569083211</SPAN></B><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'"><SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>A.U. after<SPAN
 style="mso-spacerun: yes">&nbsp;&nbsp;&nbsp; </SPAN>5
 cycles <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'"><SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>Convg<SPAN style="mso-spacerun: yes">&nbsp;
 </SPAN>=<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp; </SPAN>0.4249D-05<SPAN
 style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>-V/T =<SPAN style="mso-spacerun: yes">&nbsp;
 </SPAN>2.0033 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'"><SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>S**2<SPAN style="mso-spacerun: yes">&nbsp;&nbsp;
 </SPAN>=<SPAN style="mso-spacerun: yes">&nbsp;&nbsp;
 </SPAN>0.0000 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New
 Roman'">--------------------------------------------------------------------
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">Variational PCM
 results<o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">=======================
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">&lt;psi(f)|<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp; </SPAN>H<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp; </SPAN>|psi(f)&gt;<SPAN
 style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(a.u.) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-98.568013
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">&lt;psi(f)|H+V(f)/2|psi(f)&gt;<SPAN
 style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(a.u.) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>-98.569083<B><o:p></o:p></B></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><B><SPAN
 style="FONT-FAMILY: 'Courier New'; COLOR: #003399; FONT-SIZE: 10pt;
 mso-fareast-font-family: 'Times New Roman'">Total free energy in solution:
 <o:p></o:p></SPAN></B></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><B><SPAN
 style="FONT-FAMILY: 'Courier New'; COLOR: #003399; FONT-SIZE: 10pt;
 mso-fareast-font-family: 'Times New Roman'"><SPAN style="mso-spacerun:
 yes">&nbsp;</SPAN>with all non electrostatic terms<SPAN
 style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(a.u.) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>-98.573228</SPAN></B><B style="mso-bidi-font-weight:
 normal"><SPAN style="FONT-FAMILY: 'Courier New'; COLOR: black; FONT-SIZE:
 10pt; mso-fareast-font-family: 'Times New
 Roman'"><o:p></o:p></SPAN></B></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New
 Roman'">--------------------------------------------------------------------
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">(Polarized solute)-Solvent<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-3.27
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New
 Roman'">--------------------------------------------------------------------
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">Cavitation energy<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>5.34 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">Dispersion energy<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN><SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</SPAN>(kcal/mol)
 =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </SPAN>-3.08
 <o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New Roman'">Repulsion energy<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>0.34
 <B><o:p></o:p></B></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times New Roman';
 mso-bidi-font-weight: bold">Total non electrostatic<SPAN
 style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
 yes">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </SPAN>2.60 </SPAN><SPAN style="FONT-FAMILY: 'Courier New';
 FONT-SIZE: 10pt; mso-fareast-font-family: 'Times New Roman'"><SPAN
 style="mso-spacerun:
 yes">&nbsp;</SPAN><o:p></o:p></SPAN></DIV>
 <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops: 45.8pt 91.6pt
 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt
 595.4pt 641.2pt 687.0pt 732.8pt" class=MsoNormal><SPAN style="FONT-FAMILY:
 'Courier New'; COLOR: black; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times
 New
 Roman'">--------------------------------------------------------------------
 <o:p></o:p></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; FONT-SIZE: 10pt;
 mso-fareast-language:
 ZH-HK"><o:p>&nbsp;</o:p></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; FONT-SIZE: 10pt;
 mso-fareast-language: ZH-HK">Best
 regards,<o:p></o:p></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; FONT-SIZE: 10pt;
 mso-fareast-language:
 ZH-HK">Sue<o:p></o:p></SPAN></DIV>
 <P style="MARGIN: 0in 0in 10pt" class=MsoNormal><SPAN
 style="mso-fareast-language: ZH-HK"><o:p><FONT size=3
 face=Calibri>&nbsp;</FONT></o:p></SPAN></DIV><BR><BR>---
 On <B>Mon, 10/31/11, Arne Dieckmann adieckma**googlemail.com
 <I>&lt;owner-chemistry::ccl.net&gt;</I></B>
 wrote:<BR>
 <BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px;
 MARGIN-LEFT: 5px"><BR>From: Arne Dieckmann adieckma**googlemail.com
 &lt;owner-chemistry::ccl.net&gt;<BR>Subject: CCL:G:
 Solvent-corrected Gibbs free energies<BR>To: "L, Sue "
 &lt;chsue2004::yahoo.com&gt;<BR>Date: Monday, October 31, 2011,
 12:48 PM<BR><BR>
 <DIV class=plainMail><BR>Sent to CCL by: Arne Dieckmann
 [adieckma###googlemail.com]<BR>Hi Sue, <BR><BR>the two methods
 you are describing are exactly the same, as you are only changing the order in
 which different quantities are added. <BR><BR><BR>Cheers,
 <BR>Arne<BR><BR><BR>On Oct 30, 2011, at 9:08 PM, Sue L
 chsue2004^^yahoo.com wrote:<BR><BR>&gt; <BR>&gt; Sent
 to CCL by: "Sue&nbsp; L" [chsue2004]_[yahoo.com]<BR>&gt; Dear CCL
 users,<BR>&gt; <BR>&gt; Could someone help me with the
 following question?<BR>&gt; <BR>&gt; If I want to calculate
 the solvent-corrected Gibbs free energies of the molecules based on the
 gas-phase optimized geometry usinf gaussian 03. Which of the following methods
 is more appropriate?<BR>&gt; <BR>&gt;&gt; From the
 vibrational frequency calculation of the gas-phase optimized stru
 cture, I could obtain the thermal correction to Gibbs Free
 Energy<BR>&gt; <BR>&gt;&gt; From the single-point PCM
 calculation, I could obtain the total free
 energy in solution: with all non electrostatic terms as well as solvent-phase
 electronic energies (The energy value associated with
 SCF(Done))<BR>&gt; <BR>&gt; (1) The solvent-corrected Gibbs
 free energies = the total free energy in solution + thermal correction to Gibbs
 Free Energy<BR>&gt; <BR>&gt; Or<BR>&gt;
 <BR>&gt; (2) The solvent-corrected Gibbs free energies = gas-phase
 Gibbs free energies + (solvent-phase electronic energies&nbsp; - gas-phase
 electronic energies)<BR>&gt; <BR>&gt; Thank you very much
 for your kind help.<BR>&gt; <BR>&gt; Best
 regards,<BR>&gt; Sue&gt;
 <BR>&gt;<BR><BR><BR><BR<BR<BR>the
 strange characters on the top line to the :: sign. You can
 also<BR<BR><BR>E-mail to subscribers: <A
 href="" class="moz-txt-link-rfc2396E"
 href="http://us.mc1205.mail.yahoo.com/mc/compose?to=CHEMISTRY::ccl.net">"http://us.mc1205.mail.yahoo.com/mc/compose?to=CHEMISTRY::ccl.net"
 ymailto="mailto:CHEMISTRY::ccl.net">CHEMISTRY::ccl.net</A> or
 use:<BR>&nbsp; &nbsp; &nbsp; <A href=""
 class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">"http://www.ccl.net/cgi-bin/ccl/send_ccl_message"
 target=_blank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR><BR>E-mail
 to administrators: <A href="" class="moz-txt-link-rfc2396E"
 href="http://us.mc1205.mail.yahoo.com/mc/compose?to=CHEMISTRY-REQUEST::ccl.net">"http://us.mc1205.mail.yahoo.com/mc/compose?to=CHEMISTRY-REQUEST::ccl.net"
 ymailto="mailto:CHEMISTRY-REQUEST::ccl.net">CHEMISTRY-REQUEST::ccl.net</A>
 or use<BR>&nbsp; &nbsp; &nbsp; <A href=""
 class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">"http://www.ccl.net/cgi-bin/ccl/send_ccl_message"
 target=_blank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR><BR<BR>&nbsp;
 &nbsp; &nbsp; <A href="" class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/chemistry/sub_unsub.shtml">"http://www.ccl.net/chemistry/sub_unsub.shtml"
 target=_blank>http://www.ccl.net/chemistry/sub_unsub.shtml</A><BR><BR>Before
 posting, check wait time at: <A href="" class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/">"http://www.ccl.net
 /" target=_blank>http://www.ccl.net</A><BR><BR>Job: <A href=""
 class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/jobs">"http://www.ccl.net/jobs"
 target=_blank>http://www.ccl.net/jobs</A> <BR>Conferences: <A href=""
 class="moz-txt-link-rfc2396E"
 href="http://server.ccl.net/chemistry/announcements/conferences/">"http://server.ccl.net/chemistry/announcements/conferences/"
 target=_blank>http://server.ccl.net/chemistry/announcements/conferences/</A><BR><BR>Search
 Messages: <A href="" class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/chemistry/searchccl/index.shtml">"http://www.ccl.net/chemistry/searchccl/index.shtml"
 target=_blank>http://www.ccl.net/chemistry/searchccl/index.shtml</A><BR><BR<BR>&nbsp;
 &nbsp; &nbsp; <A href="" class="moz-txt-link-rfc2396E" href="http://
 www.ccl.net/spammers.txt">"http://www.ccl.net/spammers.txt"
 target=_blank>http://www.ccl.net/spammers.txt</A><BR><BR>RTFI: <A
 href="" class="moz-txt-link-rfc2396E"
 href="http://www.ccl.net/chemistry/aboutccl/instructions/">"http://www.ccl.net/chemistry/aboutccl/instructions/"
 target=_blank>http://www.ccl.net/chemistry/aboutccl/instructions/</A><BR><BR><BR></DIV></BLOCKQUOTE></td></tr></table>

CHEMISTRY#ccl.net or use:
       http://www.ccl.net/cgi-bin/ccl/send_ccl_message
 E-mail to administrators: CHEMISTRY-REQUEST#ccl.net or use
       http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml
 Before posting, check wait time at: http://www.ccl.net
 Job: http://www.ccl.net/jobs
 Conferences: http://server.ccl.net/chemistry/announcements/conferences/
 Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt
 RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--
 PD. Dr. Andreas Klamt
 CEO / Geschäftsführer
 COSMOlogic GmbH & Co. KG
 Burscheider Strasse 515
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 phone  	+49-2171-731681
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 HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt