Title: | //gas_molsimps Co_oct_desorbed_3_ Co_pbp_3_VAC_HSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195877 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H17CoN5O4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 4 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1682.78750462 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1682.7875046 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9743 | 1.7748 | 9.0653 | 9.2886 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.7614 | -259.7141 | -167.0613 | 2.0014 | -1.2613 | 8.3715 |