Title: | //gas_molsimps Co_3a1_13//gas_molsimps/Co_3a1_13 OOH//gas_molsimps/Co_3a1_13/OOH LS Co_3a1_13_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195941 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21CoN6O5 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2005.61083427 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2005.6108343 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5966 | 9.3898 | 2.3086 | 9.8004 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-151.2288 | -229.4201 | -249.8762 | 5.4609 | -2.3350 | 17.1224 |