GENERAL INFO
| Title: | /noDisp/complexes sin-ohfecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15180 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 1 Cl 3 Fe 1 O 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: | -1580.56930815 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1580.5710111 | Eh |
Spin
S^2
S**2 before annihilation = 6.0085Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6048 | 0.0004 | 0.8664 | 1.0566 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.6173 | -96.2494 | -85.1224 | -0.0067 | 2.2622 | -0.0023 |
Report data
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