Title: | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OOH//m06l_molsimps/Ni_31a_13/OOH LS Ni_31a_13_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196316 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21N6NiO5 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -2029.71286003 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2029.71286 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7746 | 4.3971 | -16.3921 | 17.0641 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.3370 | -203.9199 | -257.1304 | -0.6961 | -11.1977 | -32.5555 |