Title: | //m06l_molsimps Ni_31a_20//m06l_molsimps/Ni_31a_20 VAC//m06l_molsimps/Ni_31a_20/VAC HS Ni_31a_20_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196545 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H20N5NiO2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 3 |
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: | -1672.46431049 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1672.4643105 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9339 | 3.6566 | 18.0386 | 18.4292 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.2672 | -139.3285 | -212.8817 | 23.0128 | -4.9754 | -24.5487 |