GENERAL INFO
| Title: | anthocyanin-model-flavyliumcation-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321946 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C15H11O4 |
| 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: | -878.878973612 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -878.8789736 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5313 | -3.9126 | 0.0006 | 5.9867 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.4716 | -88.5819 | -111.5648 | -9.8259 | 0.0082 | -0.0010 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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