Title: | /water/complexes aq-nh3fecl3- |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14490 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 3 Cl 3 Fe 1 N 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: | -1561.47655767 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1561.4765577 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0265 | -0.7002 | 6.4874 | 6.5251 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.4594 | -87.7592 | -55.4975 | 0.0034 | 0.0055 | 1.1152 |