Title: | //m06l_molsimps Ni_31a_2_//m06l_molsimps/Ni_31a_2_ VAC//m06l_molsimps/Ni_31a_2_/VAC HS Ni_31a_2_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196602 |
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: | -1731.42666525 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1731.4266653 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5556 | 1.0916 | 1.1968 | 1.7125 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.9820 | -138.7689 | -140.6848 | 25.5662 | 14.9085 | -5.0546 |