GENERAL INFO
| Title: | TDDFT_CF3SO2Cl |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97533 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | CClF3O2S |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1345.89268218 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1345.8926822 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0079 | -1.8872 | 0.0000 | 2.1394 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.7874 | -57.6821 | -60.0181 | -1.8447 | -0.0002 | 0.0001 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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