GENERAL INFO
| Title: | /noDisp/complexes sin-fenilfecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15231 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 5 Cl 3 Fe 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1736.37474968 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1736.3747497 | Eh |
Spin
S^2
S**2 before annihilation = 6.0134Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.7456 | -0.1783 | 0.0487 | 7.7478 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.0292 | -126.5954 | -127.8052 | -1.3208 | 0.4293 | -0.1294 |
Report data
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