Title: | /water//water complexes aq-brfecl2sextup |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14850 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | Br 1 Cl 2 Fe 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: | -1057.86161279 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1057.8616128 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0148 | -0.0005 | -0.0001 | 0.0148 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.9518 | -64.4961 | -53.4142 | 0.0001 | 0.0002 | 0.0000 |