Title: | //m06l_molsimps Ni_3a1_28//m06l_molsimps/Ni_3a1_28 VAC//m06l_molsimps/Ni_3a1_28/VAC HS Ni_3a1_28_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196389 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H17N3NiO4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1597.48646790 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1597.4864679 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0621 | -6.8453 | -0.6844 | 6.8797 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.1900 | -159.5739 | -248.2999 | -0.0590 | 1.8268 | 23.4393 |