Title: | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OH//m06l_molsimps/Ni_31a_13/OH LS Ni_31a_13_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196318 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H21N6NiO4 |
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: | -1954.57263955 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1954.5726395 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0019 | 1.5721 | 22.5203 | 22.5752 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-112.5975 | -180.7356 | -255.1371 | -32.5549 | 11.4738 | 6.7401 |