Title: | //gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 OH//gas_molsimps/Ni_31a_13/OH LS Ni_31a_13_OH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195660 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21N6NiO4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1954.65342561 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1954.6534256 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1861 | 3.5314 | 11.9912 | 12.9000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-154.9890 | -207.8137 | -256.5647 | -12.1334 | 8.9053 | 14.3306 |