Title: | //b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 OH//b3lyp_molsimps/Mn_31a_17/OH HS Mn_31a_17_OH_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196304 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H21MnN4O4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 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: | -1703.71782220 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1703.7178222 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4211 | 10.5845 | 11.0776 | 15.3871 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.4364 | -246.5112 | -203.3819 | -14.7941 | 7.0888 | 2.5395 |