Title: | /water/complexes aq-pcl3fecl2sextup |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14391 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Cl 5 Fe 1 P 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 1 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: | -2766.23183515 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2766.2318352 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0965 | -0.0010 | -2.8652 | 2.8668 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.9689 | -89.4281 | -80.8829 | 0.0025 | -3.8139 | 0.0000 |