Title: | //m06l_molsimps/Co_32a_34 VAC//m06l_molsimps/Co_32a_34/VAC HS Co_32a_34_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196788 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C19H13CoN6O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 4 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1355.85617637 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1355.8561764 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3732 | 15.2172 | 1.5841 | 15.4824 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.3809 | -165.3238 | -125.1286 | 23.4316 | 34.1241 | -15.5168 |