GENERAL INFO
| Title: | /noDisp/complexes sin-optf5singlete |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15402 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | F 5 O 1 Pt 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -3 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -693.586856182 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -693.5868562 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5920 | -0.1163 | 1.6742 | 1.7796 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.1533 | -95.7265 | -98.1326 | -0.3950 | 5.1770 | 0.2505 |
Report data
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