GENERAL INFO
| Title: | /TD_DFT/singlet CDE_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328281 |
| 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: | -272.647019735 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -272.6470197 | Eh |
Spin
S^2
S**2 before annihilation = 1.0097Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0057 | -0.0742 | 0.0008 | 0.0745 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -40.5974 | -42.0473 | -46.3209 | -0.0685 | 0.0007 | 0.0003 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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