Title: | //m06l_molsimps Mn_31a_26//m06l_molsimps/Mn_31a_26 VAC//m06l_molsimps/Mn_31a_26/VAC HS Mn_31a_26_VAC_HSbm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196380 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H16MnN4O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
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: | -1548.15825482 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1548.1582548 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.8711 | -15.2188 | -1.0055 | 15.5199 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.4779 | -151.4891 | -268.0313 | -7.7415 | -11.9321 | 0.0574 |