GENERAL INFO
| Title: | /noDisp/complexes sin-tiofenofecl2sextup_newfix2freq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14990 |
| 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 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1597.12727535 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1597.1272754 | Eh |
Spin
S^2
S**2 before annihilation = 8.7690Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2701 | -0.0017 | 0.0388 | 4.2703 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.1459 | -63.7308 | -71.5599 | -0.0036 | -5.3437 | -0.0054 |
Report data
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