# 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 ======================= (a.u.) = -98.568013 (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 wrote: ``` ```From: Arne Dieckmann adieckma**googlemail.com ``` ```Subject: CCL:G: Solvent-corrected Gibbs free energies To: "L, Sue " 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

Dear Arne,

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

Subject: CCL:G: Solvent-corrected Gibbs free energies
To: "L, Sue " <chsue2004::yahoo.com>
Date: Monday, October 31, 2011, 12:48 PM

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 stru cture, 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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