1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
|
.Dd October 26, 2017
.Os "Open Babel" 2.4.1
.Dt obthermo 1 URM
.Sh NAME
.Nm obthermo
.Nd "extract the thermochemistry for a molecule"
.Sh SYNOPSIS
.Nm
.Op options
.Ar filename
.Sh DESCRIPTION
The obthermo tool can be used to extract the thermochemistry, e.g. Delta H formation
Delta G formation and the standard entropy from e.g. a Gaussian calculation.
.Sh OPTIONS
.Bl -tag -width flag
.It Fl --symm Ar N
override symmetry number used in input file
.It Fl --nrot Ar N
number of rotatable bonds for conformational entropy
.It Fl --dbdt Ar x
temperature derivative of second virial coefficient for cp calculation
.It Fl --kj
output kJ/mol related units (default kcal/mol)
.El
.Sh SEE ALSO
.Xr babel 1 ,
.Pp
The web pages for Open Babel can be found at:
\%<\fBhttp://openbabel.org/\fR>
.Sh AUTHORS
.An -nosplit
Open Babel is developed by a cast of many, including currrent maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An Michael Banck ,
and innumerable others who have contributed fixes and additions.
For more contributors to Open Babel, see
\%<\fBhttp://openbabel.org/wiki/THANKS\fR>
.Sh COPYRIGHT
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
.br
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and
other contributors.
.Pp
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.
.Pp
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
|
