Title: | //m06l_molsimps Fe_31a_29//m06l_molsimps/Fe_31a_29 OH//m06l_molsimps/Fe_31a_29/OH HS Fe_31a_29_OH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196360 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H16FeN3O5 |
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: | -1473.83187105 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1473.8318711 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4264 | 9.9378 | 2.4515 | 13.2580 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-109.7109 | -164.9175 | -220.0082 | 5.4809 | 8.1089 | 15.2090 |