CCL:G: Solvent-corrected Gibbs free energies
- From: Sue Lam <chsue2004()yahoo.com>
- Subject: CCL:G: Solvent-corrected Gibbs free energies
- Date: Mon, 31 Oct 2011 07:12:46 -0700 (PDT)
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*o*ccl.net> wrote:
> From: Arne Dieckmann adieckma**googlemail.com
<owner-chemistry*o*ccl.net>
Subject: CCL:G: Solvent-corrected Gibbs free energies
To: "L, Sue " <chsue2004*o*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>
>
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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: 45.8pt
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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: 45.8pt
91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt
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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: 45.8pt
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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: 45.8pt
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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
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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
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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'"><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: 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'"><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
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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
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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">
</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: 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
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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*o*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*o*ccl.net><BR>Subject: CCL:G:
Solvent-corrected Gibbs free energies<BR>To: "L, Sue "
<chsue2004*o*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>-= This is
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