GENERAL INFO
| Title: | /TD_DFT/singlet ADR_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328283 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97X TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -272.640018997 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -272.640019 | Eh |
Spin
S^2
S**2 before annihilation = 1.0283Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2848 | -0.1223 | -0.1258 | 0.3345 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.8925 | -43.3834 | -44.9804 | -0.2797 | -1.3519 | -0.3724 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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