CCL:G: Solvent-corrected Gibbs free energies
- From: Arne Dieckmann <adieckma*googlemail.com>
- Subject: CCL:G: Solvent-corrected Gibbs free energies
- Date: Mon, 31 Oct 2011 11:24:33 -0700
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()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 <SPAN style="mso-spacerun:
yes"> </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:
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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"> </SPAN>E(RHF) =<SPAN style="mso-spacerun:
yes">
</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">
</SPAN>A.U. after<SPAN style="mso-spacerun:
yes"> </SPAN>5 cycles
<o:p></o:p></SPAN></DIV>
> <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops:
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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">
</SPAN>Convg<SPAN style="mso-spacerun: yes">
</SPAN>=<SPAN style="mso-spacerun:
yes"> </SPAN>0.4249D-05<SPAN
style="mso-spacerun:
yes">
</SPAN>-V/T =<SPAN style="mso-spacerun: yes">
</SPAN>2.0033 <o:p></o:p></SPAN></DIV>
> <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops:
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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">
</SPAN>S**2<SPAN style="mso-spacerun:
yes"> </SPAN>=<SPAN
style="mso-spacerun: yes"> </SPAN>0.0000
<o:p></o:p></SPAN></DIV>
> <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops:
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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:
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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:
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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:
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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'"><psi(f)|<SPAN style="mso-spacerun:
yes"> </SPAN>H<SPAN
style="mso-spacerun: yes">
</SPAN>|psi(f)><SPAN style="mso-spacerun:
yes">
</SPAN>(a.u.) =<SPAN style="mso-spacerun:
yes"> </SPAN>-98.568013
<o:p></o:p></SPAN></DIV>
> <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops:
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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'"><psi(f)|H+V(f)/2|psi(f)><SPAN
style="mso-spacerun:
yes">
</SPAN>(a.u.) =<SPAN style="mso-spacerun:
yes">
</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"> </SPAN>with all non electrostatic terms<SPAN
style="mso-spacerun:
yes">
</SPAN>(a.u.) =<SPAN style="mso-spacerun:
yes">
</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:
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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">
</SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
yes">
</SPAN>-3.27 <o:p></o:p></SPAN></DIV>
> <P style="LINE-HEIGHT: normal; MARGIN: 0in 0in 0pt; tab-stops:
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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:
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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">
</SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
yes">
</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">
</SPAN><SPAN style="mso-spacerun:
yes"> </SPAN>(kcal/mol)
=<SPAN style="mso-spacerun:
yes">
</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">
</SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
yes">
</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">
</SPAN>(kcal/mol) =<SPAN style="mso-spacerun:
yes">
</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"> </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> </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> </FONT></o:p></SPAN></DIV><BR><BR>---
On <B>Mon, 10/31/11, Arne Dieckmann adieckma**googlemail.com
<I><owner-chemistry::ccl.net></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
<owner-chemistry::ccl.net><BR>Subject: CCL:G:
Solvent-corrected Gibbs free energies<BR>To: "L, Sue "
<chsue2004::yahoo.com><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>> <BR>> Sent
to CCL by: "Sue L" [chsue2004]_[yahoo.com]<BR>>
Dear CCL users,<BR>> <BR>> Could someone help me with
the following question?<BR>> <BR>> 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>> <BR>>> From
the vibrational frequency calculation of the gas-phase optimized structure, I
could obtain the thermal correction to Gibbs Free Energy<BR>>
<BR>>> 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>> <BR>> (1) The solvent-corrected Gibbs
free energies = the total free energy in solution + thermal correction to Gibbs
Free Energy<BR>> <BR>> Or<BR>>
<BR>> (2) The solvent-corrected Gibbs free energies = gas-phase
Gibbs free energies + (solvent-phase electronic energies - gas-phase
electronic energies)<BR>> <BR>> Thank you very much
for your kind help.<BR>> <BR>> Best
regards,<BR>> Sue>
<BR>><BR><BR><BR><BR<BR<BR>the
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