GENERAL INFO
| Title: | /HFIP_mechanism TDDFT_2h |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103269 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C6H7N2O3 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE TD-FC - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
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: | -567.312649193 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -567.3126492 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.8456 | -0.0051 | 0.6558 | 8.8699 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.2031 | -47.2151 | -59.4397 | -0.1215 | 6.3983 | -0.7683 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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