GENERAL INFO
| Title: | /noDisp/complexes sin-brfecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15241 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Br 1 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: | -1518.19460747 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1518.1946075 | Eh |
Spin
S^2
S**2 before annihilation = 6.0080Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7356 | 0.0220 | 0.0009 | 2.7357 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.8465 | -103.3451 | -102.0439 | 1.0020 | -0.0055 | -0.0017 |
Report data
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