CCL:G: Gibbs energy with solvent effects

 Sent to CCL by: Andreas Klamt [klamt(!)cosmologic.de]
 Hi Albert,
as I already posted a few times: The vibrational contributions to solvation (at room temperature) are already implicitly aken into account in almost all solvation methods. It does not make any sense to combine them with explicit frequency calculations in the solvent, especially since the latter raise the question whther fast vibrations can be treated by equilibrium solvation.
If you are going for Gibbs energies at variable temperature probably my COSMO-RS method (COSMOtherm program) is the only way to go (not just the COSMO-RS keyword in Gaussian!). 
 Best regards
 Andreas
 Albert Poater albertpo%%stark.udg.es schrieb:
 
 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>
 
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