Title: | //m06l_molsimps Ni_31a_19//m06l_molsimps/Ni_31a_19 OH//m06l_molsimps/Ni_31a_19/OH LS Ni_31a_19_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196549 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N6NiO3 |
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: | -1764.26811394 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1764.2681139 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.8278 | 12.0928 | 15.7610 | 20.7029 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-86.8563 | -158.4983 | -206.7348 | 25.9684 | -1.6810 | -22.8315 |