Title: | //gas_molsimps Co_31a_17//gas_molsimps/Co_31a_17 OOH//gas_molsimps/Co_31a_17/OOH LS Co_31a_17_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195995 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21CoN4O5 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1819.96283003 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1819.96283 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7764 | 6.8139 | 6.9321 | 9.7512 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-152.8722 | -237.2034 | -211.4086 | -9.6377 | 0.1522 | -1.7156 |