Title: | //m06l_molsimps Ni_31a_19//m06l_molsimps/Ni_31a_19 VAC//m06l_molsimps/Ni_31a_19/VAC HS Ni_31a_19_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196548 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H19N6NiO2 |
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: | -1688.47516869 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1688.4751687 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8354 | 6.4926 | 15.6274 | 17.0217 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-92.0818 | -135.8325 | -210.8580 | 16.7733 | -0.1922 | -23.6071 |