GENERAL INFO
| Title: | PIFA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68736 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C10H5F6IO4 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1581.73262844 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1581.7326284 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0035 | 8.0217 | 0.0144 | 8.0217 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -164.7591 | -127.6082 | -125.5003 | 0.0177 | -3.1426 | -0.0074 |
Report data
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