GENERAL INFO
| Title: | /noDisp/complexes sin-nh3ptf5singlete |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15471 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 F 5 N 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: | -675.306776523 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -675.3067765 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.9082 | 0.2695 | 0.8926 | 7.9630 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.5857 | -72.9549 | -72.6781 | 0.7166 | 2.4030 | 0.0697 |
Report data
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