GENERAL INFO
| Title: | peonidin-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321932 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C16H13O6 |
| 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: | -1068.63639607 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1068.6363961 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.9782 | 6.2205 | 0.0897 | 10.1171 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.8140 | -97.0661 | -127.7450 | -5.3247 | -1.8494 | 0.0657 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
