GENERAL INFO
| Title: | /noDisp/complexes sin-ifecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15190 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 I 1 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: | -1516.23497830 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1516.2349783 | Eh |
Spin
S^2
S**2 before annihilation = 6.0084Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5883 | 0.0016 | -0.4654 | 4.6118 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.1916 | -108.7687 | -108.0119 | 0.0014 | -1.4456 | 0.0029 |
Report data
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