thermochemistry ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
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/thermochemistry/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 ​
xml
<templateList> <xi:include href="modules/thermochemistry/zpve.xml" />
</templateList>