Title: | //m06l_molsimps Ni_31a_28//m06l_molsimps/Ni_31a_28 OOH//m06l_molsimps/Ni_31a_28/OOH LS Ni_31a_28_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196550 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H18N3NiO6 |
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: | -1748.42548965 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1748.4254897 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9337 | 12.7705 | -0.9622 | 13.1385 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.5268 | -171.0427 | -250.5012 | -3.8432 | 2.7761 | 4.2288 |