GENERAL INFO
| Title: | PIFAanion |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68706 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C10H5F6IO4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1581.88577457 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1581.8857746 | Eh |
Spin
S^2
S**2 before annihilation = 0.7554Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0915 | 8.8537 | -0.1042 | 8.8547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.8392 | -142.3062 | -132.7818 | 0.0367 | -2.1169 | -0.2769 |
Report data
This HTML file
