GENERAL INFO
| Title: | 6-bromoindigo-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321949 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C16H9BrN2O2 |
| 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: | -3449.27658503 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3449.276585 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0993 | -1.4509 | 0.0000 | 2.5519 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.3023 | -129.3931 | -136.7158 | -10.8949 | -0.0000 | -0.0000 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
