GENERAL INFO
| Title: | /noDisp/complexes sin-tiofenofecl3-bai_newfix3freq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14989 |
| 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 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2057.80360414 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2057.8036041 | Eh |
Spin
S^2
S**2 before annihilation = 6.0104Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.3055 | -1.1655 | -1.0539 | 7.4726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.7484 | -109.5101 | -112.4444 | -1.2522 | -1.9594 | 1.5817 |
Report data
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