Title: | //m06l_molsimps Mn_3a1_26//m06l_molsimps/Mn_3a1_26 OH//m06l_molsimps/Mn_3a1_26/OH HS Mn_3a1_26_OH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196402 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H17MnN4O5 |
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: | -1623.97697397 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1623.976974 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6744 | 0.2805 | 1.8766 | 4.1354 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.2435 | -170.7235 | -258.1392 | 5.5030 | -11.9795 | 20.9159 |