Title: | //b3lyp_molsimps Mn_3a1_26//b3lyp_molsimps/Mn_3a1_26 VAC//b3lyp_molsimps/Mn_3a1_26/VAC HS Mn_3a1_26_VAC_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196269 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H16MnN4O4 |
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: | -1548.28560686 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1548.2856069 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2345 | -12.4204 | -2.6872 | 13.1130 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.7160 | -166.5170 | -256.0492 | -0.3495 | 3.4361 | 15.5534 |