1obthermo(1)                 User's Reference Manual                obthermo(1)
2

NAME

4     obthermo — extract the thermochemistry for a molecule
5

SYNOPSIS

7     obthermo [options] filename
8

DESCRIPTION

10     The obthermo tool can be used to extract the thermochemistry, e.g. en‐
11     thalpy and Gibbs energy of formation, and the standard entropy from e.g.
12     a Gaussian calculation.
13

OPTIONS

15     --symm N
16           override symmetry number used in input file
17
18     --nrot N
19           number of rotatable bonds for conformational entropy
20
21     --dbdt x
22           temperature derivative of second virial coefficient for cp calcula‐
23           tion
24
25     --kj  output kJ/mol related units (default kcal/mol)
26

SEE ALSO

28     obabel(1).
29
30     The web pages for Open Babel can be found at: <http://openbabel.org/>
31

AUTHORS

33     Open Babel is developed by a cast of many, including currrent maintainers
34     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
35     have contributed fixes and additions.  For more contributors to Open Ba‐
36     bel, see <http://openbabel.org/wiki/THANKS>
37

39     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
40     Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other
41     contributors.
42
43     This program is free software; you can redistribute it and/or modify it
44     under the terms of the GNU General Public License as published by the
45     Free Software Foundation version 2 of the License.
46
47     This program is distributed in the hope that it will be useful, but WITH‐
48     OUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
49     FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
50     more details.
51
52Open Babel 3.1                   Oct 10, 2019                   Open Babel 3.1
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