CCL:G: Solvation Enthalpy with PCM__CCL

 Sent to CCL by: "Hugo Martiniano" [hugomartiniano---sapo.pt]
 Hello ralf
 Yes, my question was how to calculate solvation enthalpies from gaussian
 output. Unfortunately the method I found (from chem. phys. 65 (1982)
 239-245 and JACS 106, 7 (1984) 1945-1950) didn't work very well and I
 abandoned the idea after a just a few tries, as it was more trouble than
 it was worth.
 -----Original Message-----
 > From: Ralf Tonner [mailto:Tonner(!)chemie.uni-marburg.de]
 Sent: quarta-feira, 1 de Fevereiro de 2006 16:42
 To: hugomartiniano(!)sapo.pt
 Subject: Solvation Enthalpy with PCM__CCL
 Dear Hugo,
 I read your thread on the CCL from last month because I have
 the same problem and want to calculate solvation enthalpies
 with the CPCM model using Gaussian03.
 As I read your thread you solved that problem succesfully.
 May I ask if it is possible to calculate this entity out of
 the Gaussian-Output (as this was your initial question,
 too) ?
 Or is a more sophisticated treatment needed to obtain
 meaningful results ?
 Thanks in advance
 Ralf
 --
 Ralf Tonner
 Philipps Universität Marburg
   Fachbereich Chemie
   AK Frenking
 Hans-Meerwein-Straße
 35032 Marburg
 Germany
 Tel.: +49-6421/28-27030
 Tonner(!)chemie.uni-marburg.de