Title: | //m06l_molsimps Ni_31a_30//m06l_molsimps/Ni_31a_30 OOH//m06l_molsimps/Ni_31a_30/OOH LS Ni_31a_30_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196385 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H14N3NiO6 |
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: | -1441.16226147 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1441.1622615 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.9672 | 8.4072 | -2.2508 | 14.0010 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-92.8762 | -134.6733 | -211.2469 | 10.5621 | -1.5476 | -18.6999 |