GENERAL INFO
| Title: | /noDisp/complexes sin-ohfecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15428 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 1 Cl 2 Fe 1 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1120.24939511 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1120.2493951 | Eh |
Spin
S^2
S**2 before annihilation = 8.7646Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4259 | 1.6829 | -0.0008 | 2.2058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.1848 | -46.8443 | -44.6890 | 4.4280 | 0.0024 | 0.0034 |
Report data
This HTML file
