GENERAL INFO
| Title: | PF₅_(SP) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/54287 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | F5P |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -840.953770187 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -840.9537702 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0010 | -0.0000 | -0.0022 | 0.0024 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -40.3097 | -36.6262 | -36.6192 | 0.0032 | 0.0006 | 0.0002 |
Report data
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