Title: | //m06l_molsimps Ni_31a_24//m06l_molsimps/Ni_31a_24 VAC//m06l_molsimps/Ni_31a_24/VAC HS Ni_31a_24_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196374 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H17N4NiO2 |
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: | -1349.19184563 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1349.1918456 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9050 | 15.3892 | 6.0903 | 16.5752 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-82.1752 | -162.5468 | -131.1691 | -12.2923 | -3.7030 | -16.0332 |