From owner-chemistry@ccl.net Tue May 15 07:44:00 2007
From: "Albert Poater albertpo%%stark.udg.es" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: Gibbs energy with solvent effects
Message-Id: <-34263-070515074238-25757-wB81pc24DuBRxegz3oKD+Q.@.server.ccl.net>
X-Original-From: "Albert  Poater" <albertpo^-^stark.udg.es>
Date: Tue, 15 May 2007 07:42:35 -0400


Sent to CCL by: "Albert  Poater" [albertpo:-:stark.udg.es]


Dear Gaussian users,
I have one doubt. Which are the possible methods to calculate the Gibbs
energy using geometries optimized in gas phase? The calculation of
frequencies, + PCM, using these geometry is the most correct one? Or
taking the value for the free energy included in the PCM calculation is
also valid? And correcting the gas phase Gibbs energy by the free energy of the PCM calculation minus the energy also in PCM?
Hoping your comments,
Albert