GENERAL INFO
| Title: | malvidin-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321934 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C17H15O7 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1183.15556061 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1183.1555606 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.9403 | -6.8005 | 1.7280 | 12.1673 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.4973 | -100.8278 | -139.5598 | 6.9634 | -5.6195 | 4.1304 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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