GENERAL INFO
| Title: | OTFAradical |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68705 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C2F3O2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -526.136910023 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -526.13691 | Eh |
Spin
S^2
S**2 before annihilation = 0.7575Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2386 | 0.7722 | -0.7729 | 1.1183 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -35.7988 | -34.8404 | -36.7743 | 3.1843 | -4.1366 | 0.1370 |
Report data
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