Title: | //gas_molsimps Co_31a_14//gas_molsimps/Co_31a_14 OH//gas_molsimps/Co_31a_14/OH LS Co_31a_14_OH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196002 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H22CoN5O4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1914.48337933 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1914.4833793 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9218 | 7.5744 | 7.5514 | 10.7352 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.9420 | -225.0593 | -249.6342 | -3.3459 | 8.3839 | -18.8399 |