GENERAL INFO
| Title: | /noDisp/complexes sin-cofecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15233 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 Cl 3 Fe 1 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1618.12246556 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1618.1224656 | Eh |
Spin
S^2
S**2 before annihilation = 6.0328Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0855 | -1.4400 | 3.2142 | 3.6855 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.7909 | -86.2726 | -71.7176 | -0.2177 | 1.3051 | -3.3643 |
Report data
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