Title: | /water/complexes aq-tiofenofecl2sextup_newfix2freq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14097 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 4 H 4 Cl 2 Fe 1 S 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 1 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: | -1597.25577041 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1597.2557704 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9592 | -0.0023 | 0.6314 | 4.0093 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.0464 | -70.8882 | -72.1377 | -0.0056 | -5.8801 | -0.0065 |