Title: | //m06l_molsimps Ni_3a1_23//m06l_molsimps/Ni_3a1_23 VAC//m06l_molsimps/Ni_3a1_23/VAC HS Ni_3a1_23_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196560 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H19N4NiO2 |
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: | -1502.81735354 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1502.8173535 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.0079 | 11.2063 | -11.1413 | 16.5768 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.6373 | -139.2526 | -177.1181 | 7.8196 | -2.6524 | 32.1194 |