Title: | /water/complexes aq-sime3fecl2sextup |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14123 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 3 H 9 Cl 2 Fe 1 Si 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 6 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1453.71237721 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1453.7123772 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.4526 | 0.0030 | -2.6498 | 6.0624 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.6116 | -91.5255 | -71.9680 | 0.0082 | 3.3555 | 0.0003 |