Title: | //m06l_molsimps Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ VAC//m06l_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196338 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C32H24N6Ni |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1731.42092551 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1731.4209255 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5738 | 4.9437 | 2.6061 | 6.6336 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-117.3596 | -128.5901 | -147.5114 | -0.3849 | -0.6551 | -2.2296 |