From owner-chemistry@ccl.net Thu Apr 28 14:05:00 2011
From: "Arne Dieckmann adieckma[#]googlemail.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: implicit solvation
Message-Id: <-44475-110428135319-13921-ZVPwqScAmXlHoZYl9Mq1eg!A!server.ccl.net>
X-Original-From: Arne Dieckmann <adieckma||googlemail.com>
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Date: Thu, 28 Apr 2011 19:53:04 +0200
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Sent to CCL by: Arne Dieckmann [adieckma ~ googlemail.com]
Dear Dave,

I am aware of that. However, as I understand it frequency calculations should be done in vacuum as the equations are derived from an ideal gas assumption. Am I wrong here? And what would be the energy I need to use from the PCM calculation? 

Cheers,
Arne

On Apr 28, 2011, at 17:01, "Close, David M. CLOSED^mail.etsu.edu" <owner-chemistry=-=ccl.net> wrote:

> 
> Sent to CCL by: "Close, David M." [CLOSED++mail.etsu.edu]
> Arne:
>  You need to do a frequency calculation and then you will have all the thermodynamic parameters including the free energy, the zero-point energy, etc.
>  Regards, Dave Close
> 
> -----Original Message-----
>> From: owner-chemistry+closed==etsu.edu(!)ccl.net [mailto:owner-chemistry+closed==etsu.edu(!)ccl.net] On Behalf Of Arne Dieckmann adieckma]_[googlemail.com
> Sent: Thursday, April 28, 2011 8:53 AM
> To: Close, David M.
> Subject: CCL:G: implicit solvation
> 
> 
> Sent to CCL by: "Arne Dieckmann" [adieckma---googlemail.com]
> Dear all, 
> 
> I am performing Gaussian calculations using implicit solvation (CPCM). Afterwards, I would like to apply thermal corrections from gas phase calculations to obtain free energy differences of certain molecules. The Gaussian output contains several energy values when using implicit solvation, e.g. "After PCM corrections, the SCF energy is  -193.093761350" and "Total free energy in solution with all non electrostatic terms". Which one would I use to add the correction for free energy? 
> 
> 
> Thanks in advance, 
> Arnehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> 
>