GENERAL INFO
| Title: | pelargonidin-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321933 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C15H11O5 |
| 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: | -954.108873040 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -954.108873 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.6094 | 4.5724 | 0.0813 | 7.2373 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.6563 | -87.8214 | -116.5846 | -5.6411 | -1.8107 | 0.4548 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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