Title: | //gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 OOH//gas_molsimps/Ni_31a_19/OOH LS Ni_31a_19_OOH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195656 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N6NiO4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1839.44954068 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1839.4495407 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.1889 | 6.5347 | 9.3194 | 11.4440 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.0131 | -167.2347 | -201.8372 | 14.8295 | -5.5652 | -10.1267 |