Title: | //m06l_molsimps Ni_31a_30//m06l_molsimps/Ni_31a_30 VAC//m06l_molsimps/Ni_31a_30/VAC HS Ni_31a_30_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196386 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H13N3NiO4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 3 |
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: | -1290.22980477 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1290.2298048 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4829 | 5.5140 | 0.1258 | 10.1183 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.6606 | -115.7316 | -209.7425 | 6.4539 | -0.7645 | -5.3375 |