GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3fecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15172 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 5 Fe 1 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2766.09206716 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2766.0920672 | Eh |
Spin
S^2
S**2 before annihilation = 8.7695Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2865 | -0.0006 | -1.4270 | 1.4555 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.6919 | -80.9189 | -79.6303 | 0.0007 | -2.1981 | 0.0000 |
Report data
This HTML file
