Title: | //m06l_molsimps/Co_31a_26 VAC//m06l_molsimps/Co_31a_26/VAC HS Co_31a_26_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196812 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H16CoN4O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1589.27029556 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1589.2702956 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.3093 | 12.4340 | 1.9134 | 14.0739 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.7658 | -160.4100 | -253.5175 | 2.0970 | 9.3180 | -5.6524 |