Title: | //m06l_molsimps Ni_31a_28//m06l_molsimps/Ni_31a_28 VAC//m06l_molsimps/Ni_31a_28/VAC HS Ni_31a_28_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196551 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H17N3NiO4 |
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: | -1597.49195249 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1597.4919525 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.5846 | 9.9481 | -0.7457 | 10.9790 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.8968 | -160.5137 | -248.5623 | -1.9853 | 6.7154 | -3.5718 |