GENERAL INFO
| Title: | /HFIP_mechanism sp_ts_methanol_formation |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103282 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C4H5F6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -905.281596164 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -905.2815962 | Eh |
Spin
S^2
S**2 before annihilation = 0.7566Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9754 | 4.0335 | 1.3283 | 4.3572 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.3072 | -53.0215 | -67.5557 | -3.5136 | -2.7481 | -0.2066 |
Report data
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