GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3fecl3-bai_new2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15043 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 6 Fe 1 P 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: | -3226.79808361 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3226.7980836 | Eh |
Spin
S^2
S**2 before annihilation = 6.0176Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.1563 | 0.5025 | -0.1118 | 6.1778 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -125.4255 | -127.4408 | -128.0630 | -1.7934 | 0.4995 | 0.0392 |
Report data
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