Title: | //m06l_molsimps Mn_3a1_26//m06l_molsimps/Mn_3a1_26 OOH//m06l_molsimps/Mn_3a1_26/OOH HS Mn_3a1_26_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196400 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H17MnN4O6 |
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: | -1699.10672617 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1699.1067262 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6925 | -0.2177 | 0.8379 | 1.1086 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.0363 | -195.1958 | -246.9727 | -4.3228 | -3.4648 | 28.6488 |