Title: | //b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 OOH//b3lyp_molsimps/Mn_31a_24/OOH HS Mn_31a_24_OOH_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196294 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H18MnN4O4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 1 5 |
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: | -1434.88292311 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1434.8829231 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2723 | 12.7197 | 13.3584 | 18.7335 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.9054 | -173.7326 | -160.0006 | -5.4393 | -9.6952 | -14.7121 |