Title: | //b3lyp_molsimps Ni_3a1_19//b3lyp_molsimps/Ni_3a1_19 OH//b3lyp_molsimps/Ni_3a1_19/OH LS Ni_3a1_19_OH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196220 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N6NiO3 |
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: | -1764.36589878 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1764.3658988 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.2578 | 17.0431 | -11.0312 | 21.5599 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.3428 | -161.4886 | -201.9556 | -8.4058 | 20.7225 | 8.8424 |