FreeBSD Manual Pages
OBTHERMO(1) User's Reference Manual OBTHERMO(1) 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 Gauss- ian 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 calcula- tion --kj output kJ/mol related units (default kcal/mol) SEE ALSO obabel(1). 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 un- der 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 FIT- NESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Open Babel 3.2 May 26, 2026 OBTHERMO(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | AUTHORS | COPYRIGHT
Want to link to this manual page? Use this URL:
<https://man.freebsd.org/cgi/man.cgi?query=obthermo&sektion=1&manpath=FreeBSD+Ports+15.1.quarterly>