Title: | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 OOH//m06l_molsimps/Ni_3a1_25/OOH LS Ni_3a1_25_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196361 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C23H16N5NiO6 |
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: | -1780.43938847 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1780.4393885 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.9121 | 0.3945 | 0.1163 | 4.9293 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.3319 | -172.2681 | -260.8761 | 5.7347 | -31.1194 | 2.7323 |