Title: | //m06l_molsimps Ni_31a_20//m06l_molsimps/Ni_31a_20 OH//m06l_molsimps/Ni_31a_20/OH LS Ni_31a_20_OH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196546 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21N5NiO3 |
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: | -1748.25569780 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1748.2556978 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.6380 | 7.1540 | 18.3369 | 20.4746 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.3849 | -161.4141 | -208.8772 | 31.9372 | -4.8821 | -17.8423 |