From owner-chemistry@ccl.net Mon Oct 31 17:31:00 2011 From: "Andreas Klamt klamt[#]cosmologic.de" To: CCL Subject: CCL:G: Solvent-corrected Gibbs free energies Message-Id: <-45791-111031165653-17095-YSQxUxpm3s55GYyHw/saDg#server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=iso-8859-1 Date: Mon, 31 Oct 2011 21:56:41 +0100 MIME-Version: 1.0 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

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<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
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CHEMISTRY#ccl.net or use:
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E-mail to administrators: CHEMISTRY-REQUEST#ccl.net or use
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Before posting, check wait time at: http://www.ccl.net

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Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

-- 
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CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Burscheider Strasse 515
D-51381 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt#cosmologic.de
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