Title: | //gas_molsimps Co_32a_31//gas_molsimps/Co_32a_31 OOH//gas_molsimps/Co_32a_31/OOH LS Co_32a_31_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195959 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H18CoN7O2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1565.66726639 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1565.6672664 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9797 | -0.6837 | 2.9111 | 3.5863 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.6600 | -89.5720 | -149.0491 | 0.5319 | 26.7443 | 2.7785 |