From owner-chemistry@ccl.net Thu Apr 28 11:16:00 2011
From: "Close, David M. CLOSED^mail.etsu.edu" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL:G: implicit solvation
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X-Original-From: "Close, David M." <CLOSED!^!mail.etsu.edu>
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Date: Thu, 28 Apr 2011 15:01:05 +0000
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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