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UNTITLED() LOCAL UNTITLED() 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. en- thalpy 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 calcu- lation --kj output kJ/mol related units (default kcal/mol) SEE ALSO obabel(1). The web pages for Open Babel can be found at: <http://openbabel.org/> AUTHORS Open Babel is developed by a cast of many, including current maintain- ers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth- ers who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS> 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 MER- CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Open Babel 3.1 Oct 10, 2019 obthermo(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | AUTHORS | COPYRIGHT
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