NAME
obthermo – extract the thermochemistry for a molecule
SYNOPSIS
obthermo [OPTIONS] filename
DESCRIPTION
The obthermo tool can be used to extract the thermochemistry, e.g. enthalpy and Gibbs energy of formation, and the standard entropy from e.g. a Gaussian calculation.
OPTIONS
- --symm N
-
override symmetry number used in input file
- --nrot N
-
number of rotatable bonds for conformational entropy
- --dbdt x
-
temperature derivative of second virial coefficient for cp calculation
- --kj
-
output kJ/mol related units (default kcal/mol)
SEE ALSO
The web pages for Open Babel can be found at: <https://openbabel.org/>
AUTHORS
Open Babel is developed by a cast of many, including current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <https://openbabel.org/docs/Introduction/thanks.html>
COPYRIGHT
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other contributors.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.