Title: | //gas_molsimps Co_31a_15//gas_molsimps/Co_31a_15 OH//gas_molsimps/Co_31a_15/OH LS Co_31a_15_OH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195999 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20CoN5O4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1760.81470287 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1760.8147029 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4709 | 5.2645 | 8.1326 | 9.6993 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-138.5336 | -230.1706 | -202.3545 | -2.0961 | -5.7711 | -4.6852 |