Title: | /water/complexes aq-hefecl3-bai |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14610 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Cl 3 He 1 Fe 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: | -1507.79695030 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1507.7969503 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0077 | 0.0017 | 0.4500 | 0.4501 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.3064 | -77.2685 | -57.3455 | -0.0116 | 0.0470 | 0.0687 |