GENERAL INFO
| Title: | /HFIP_mechanism sp_ts_HFIP_regeneration |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103276 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C14H14F6NO2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiChloroEthane |
| Eps= 10.125000 | |
| Eps(inf)= 2.087447 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1346.57178699 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1346.571787 | Eh |
Spin
S^2
S**2 before annihilation = 2.0165Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.2607 | 5.4207 | 2.8642 | 13.7081 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.6557 | -114.3697 | -122.4402 | 12.9747 | 9.6809 | 2.1752 |
Report data
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