From owner-chemistry@ccl.net Sat Jan 23 14:58:01 2021
From: "Lu s Sobral lsobral!=!hovione.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: DFT Solvent Calculations With Small Molecules
Message-Id: <-54259-210123142509-3138-dQyEjt0ksE2GrixwJQJXqA|,|server.ccl.net>
X-Original-From: "Lu  s  Sobral" <lsobral .. hovione.com>
Date: Sat, 23 Jan 2021 14:25:08 -0500


Sent to CCL by: "Lu  s  Sobral" [lsobral.().hovione.com]
I am doing PCM solvent calculations in methanol of a molecule whose geometry 
was previously optimized in the gas phase. The calculations are being performed 
at the B3LYP/6-31G(d) level of theory. This specific molecule is a transition 
state and the geometry changed during PCM (IEFPCM) calculations. The output 
structure presents a geometry different from the input structure and it is not 
a transition state. The software I am using is Gaussian 16.

Thank you,
Lus Sobral