thermochemistry

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id thermochemistry
name Thermochemistry section
pattern \s**s*THERMOCHEMISTRY.*
endPattern \s*$s*
endPattern2 ~
offset -2
xml:base modules/th ermochemistry/thermochemistry.xml

Comment.

 *********************
 *                   *
 *  THERMOCHEMISTRY  *
 *                   *
 *********************

 Mass-centered Coordinates (Angstrom):
 ***********************************************************
 Label   N         X           Y           Z          Mass
 -----------------------------------------------------------
 C1      6     0.000000   -0.398668    0.633261     12.00000
 C2      6     0.000000    0.398705   -0.633364     12.00000
 O3      8     0.000000    0.138237    1.710248     15.99492
 H4      1     0.000001   -1.485792    0.502175      1.00782
 O5      8     0.000000   -0.138274   -1.710170     15.99492
 H6      1     0.000001    1.485936   -0.502183      1.00782
 -----------------------------------------------------------
 Molecular mass:   58.005480
 Rotational Constants (cm-1):    0.1497    0.1626    1.8991
 Rotational Constants (GHz) :    4.4893    4.8735   56.9350
 Rotational temperatures (K):    0.2155    0.2339    2.7324
 Rotational Symmetry factor:  1
 Vibrational temperature (K):
    195.01   499.45   823.12  1210.63  1559.82
   1583.17  1978.92  2029.89  2563.24  2574.91
   4366.71  4374.91
 Number of trans. and rot. degrees of freedom:  6
 ZPVE                23.608 kcal/mol      0.037621 au.

...
 -----------------------------------------------------

Template definition.

<xi:include href="modules/thermochemistry/zpve.xml" />