Title: | //gas_molsimps Co_3a1_30//gas_molsimps/Co_3a1_30 OOH//gas_molsimps/Co_3a1_30/OOH LS Co_3a1_30_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195905 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H14CoN3O6 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1416.97304229 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1416.9730423 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.1683 | 3.5528 | 1.3187 | 3.9656 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.0583 | -146.1689 | -193.7534 | 3.2458 | 8.7873 | 3.5794 |