GENERAL INFO
| Title: | /water/complexes aq-tiofenofecl3-bai_newfix3freq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14096 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 4 Cl 3 Fe 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2057.90447566 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2057.9044757 | Eh |
Spin
S^2
S**2 before annihilation = 6.0094Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.0977 | -1.5574 | -1.1732 | 9.3043 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.3282 | -109.7859 | -113.4407 | -1.8783 | -2.7128 | 1.8319 |
Report data
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