Title: | //b3lyp_molsimps Ni_3a1_23//b3lyp_molsimps/Ni_3a1_23 OH//b3lyp_molsimps/Ni_3a1_23/OH LS Ni_3a1_23_OH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196217 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H20N4NiO3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 1 2 |
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: | -1578.70411175 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1578.7041117 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.5820 | 17.2378 | -0.0259 | 18.1191 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.8084 | -160.7703 | -170.3945 | 3.1309 | 6.7151 | 23.9591 |