Title: | //m06l_molsimps Ni_31a_19//m06l_molsimps/Ni_31a_19 OOH//m06l_molsimps/Ni_31a_19/OOH LS Ni_31a_19_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196547 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20N6NiO4 |
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: | -1839.37871494 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1839.3787149 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2683 | 8.2722 | 13.7459 | 16.2026 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.4292 | -163.3414 | -209.2605 | 21.5764 | -5.4543 | -13.8091 |