Title: | //m06l_molsimps Ni_31a_24//m06l_molsimps/Ni_31a_24 OH//m06l_molsimps/Ni_31a_24/OH LS Ni_31a_24_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196375 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H18N4NiO3 |
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: | -1424.98421583 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1424.9842158 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5645 | 13.6305 | 11.4221 | 17.8523 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.3595 | -161.9092 | -147.5972 | -8.5464 | 1.7883 | -12.6685 |