Title: | //m06l_molsimps/Co_31a_20 VAC//m06l_molsimps/Co_31a_20/VAC HS Co_31a_20_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196821 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H20CoN5O2 |
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: | -1648.24402795 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1648.2440279 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0621 | 3.3820 | 18.8114 | 19.1131 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.5555 | -152.5840 | -217.0840 | 22.1313 | -8.4127 | -21.6566 |