Title: | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 VAC//m06l_molsimps/Ni_3a1_25/VAC HS Ni_3a1_25_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196362 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H15N5NiO4 |
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: | -1629.50583234 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1629.5058323 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0005 | -3.1336 | -0.0001 | 3.1336 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.1589 | -137.2798 | -269.1844 | -0.0010 | 0.0032 | 0.0016 |