Title: | //m06l_molsimps Ni_31a_28//m06l_molsimps/Ni_31a_28 OH//m06l_molsimps/Ni_31a_28/OH LS Ni_31a_28_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196552 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H18N3NiO5 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1673.28769704 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1673.287697 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0459 | 13.2651 | 1.6870 | 13.5276 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-116.0353 | -166.5404 | -251.3875 | -5.2111 | 2.9935 | -0.8021 |