Title: | //b3lyp_molsimps Mn_31a_23//b3lyp_molsimps/Mn_31a_23 VAC//b3lyp_molsimps/Mn_31a_23/VAC HS Mn_31a_23_VAC_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196296 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H19MnN4O2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 1 6 |
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: | -1437.59634122 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1437.5963412 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1786 | 15.4742 | 9.0243 | 17.9143 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.5987 | -179.8635 | -169.7382 | -22.3913 | 0.6368 | -28.0514 |