Title: | /water/complexes aq-xefecl3-bai_newfix |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14088 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Cl 3 Fe 1 Xe 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: | -1520.41807866 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1520.4180787 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8788 | 0.3582 | -0.2734 | 7.8916 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-84.0039 | -97.2818 | -98.6932 | 0.4690 | -0.4289 | 0.1763 |