GENERAL INFO
| Title: | /side_reactions sp_ts_rad_HFIP_change |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103279 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C3HF6O |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -789.445353027 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -789.445353 | Eh |
Spin
S^2
S**2 before annihilation = 0.7579Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0562 | 0.5477 | -1.9381 | 2.0148 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.8738 | -55.9963 | -51.3338 | -0.1211 | -0.0184 | -2.9664 |
Report data
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