Title: | //b3lyp_molsimps Ni_3a1_4_//b3lyp_molsimps/Ni_3a1_4_ VAC//b3lyp_molsimps/Ni_3a1_4_/VAC HS Ni_3a1_4_VAC_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196191 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H25N5Ni |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
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: | -1715.53542454 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1715.5354245 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0416 | 3.2503 | 2.2039 | 3.9272 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-139.2571 | -118.7626 | -156.4636 | 0.2025 | -0.0340 | -2.6583 |