GENERAL INFO
| Title: | GDS05_td |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103146 |
| Program: | Gaussian 09 EM64L-G09RevC.01 |
| Author: | Dias da Silva, Gabriela |
| Formula: | C16H17N3O5Te |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -1168.4631261 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2694 | -1.2420 | 1.8799 | 5.7309 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -208.5305 | -165.3282 | -156.5259 | -0.3175 | -4.7424 | -12.1196 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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