Title: | //m06l_molsimps Mn_3a1_28//m06l_molsimps/Mn_3a1_28 OH//m06l_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_OH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196420 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C25H18MnN3O5 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
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: | -1607.96806905 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1607.968069 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8343 | -2.0710 | 0.7651 | 2.8704 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.3446 | -188.1858 | -241.0341 | 2.8555 | 4.2346 | 33.0277 |