Title: | //gas_molsimps Co_3a1_26//gas_molsimps/Co_3a1_26 OH//gas_molsimps/Co_3a1_26/OH LS Co_3a1_26_OH_LSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195918 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H17CoN4O5 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1665.14729132 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1665.1472913 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.3701 | 1.4448 | 3.5946 | 5.1348 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.3478 | -174.4693 | -238.2766 | 4.0955 | -0.7234 | 17.2765 |