Title: | //m06l_molsimps/Co_31a_3_ VAC//m06l_molsimps/Co_31a_3_/VAC HS Co_31a_3_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196806 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H22CoN6 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1553.55904828 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1553.5590483 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7737 | 0.7286 | -2.2666 | 4.4619 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.6891 | -120.2075 | -141.3700 | 3.7482 | -4.7991 | -3.4831 |