Title: | /water/complexes aq-pcl3fecl3-bai |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14390 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Cl 6 Fe 1 P 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | -1 5 |
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: | -3226.89219426 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3226.8921943 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.5904 | 0.0192 | -0.0866 | 6.5910 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-158.2197 | -129.3279 | -109.4628 | -0.0401 | -0.7971 | -0.0215 |