GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3ptf5singlete |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15160 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 F 5 P 1 Pt 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2340.71798340 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2340.7179834 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3056 | 0.0891 | -0.0665 | 9.3062 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.5747 | -114.7651 | -114.6510 | 0.2936 | -0.2066 | 0.0109 |
Report data
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