Title: | //b3lyp_molsimps Mn_3a1_28//b3lyp_molsimps/Mn_3a1_28 VAC//b3lyp_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_VAC_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196266 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H17MnN3O4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 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: | -1532.27569667 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1532.2756967 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7893 | -12.8715 | -0.8575 | 13.1982 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-120.3003 | -170.1288 | -254.5598 | 3.7130 | 7.7219 | 16.8483 |