Title: | //m06l_molsimps/Co_31a_6_ OH//m06l_molsimps/Co_31a_6_/OH LS Co_31a_6_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196802 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H22CoN5O |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 1 |
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: | -1459.75009735 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1459.7500974 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9549 | 0.7199 | 5.5184 | 6.3010 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.9203 | -90.6575 | -156.6905 | 3.5529 | 3.8110 | -4.3266 |