Title: | //gas_molsimps Co_32a_33//gas_molsimps/Co_32a_33 VAC//gas_molsimps/Co_32a_33/VAC HS//gas_molsimps/Co_32a_33/VAC/HS forw Co_32a_33_VAC_HS-f_3e-1gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195952 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C22H14CoN6O3 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 4 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1546.22474804 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1546.224748 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0409 | 6.3823 | 2.8251 | 6.9797 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-147.4889 | -215.9710 | -158.3557 | 0.1120 | -12.5552 | -19.0938 |