GENERAL INFO
| Title: | alizarin-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321948 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C14H8O4 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -839.179548165 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -839.1795482 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4801 | -1.1965 | 0.0000 | 2.7537 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.7326 | -89.6176 | -104.5136 | 10.8599 | 0.0000 | 0.0000 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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