Title: | //m06l_molsimps Ni_3a1_23//m06l_molsimps/Ni_3a1_23 OH//m06l_molsimps/Ni_3a1_23/OH LS Ni_3a1_23_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196561 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H20N4NiO3 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
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: | -1578.61571031 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1578.6157103 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.3647 | 16.4731 | -0.1530 | 17.3253 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.9982 | -158.8615 | -169.1783 | 2.8213 | 6.2093 | 22.7931 |