GENERAL INFO
| Title: | DPR3_low_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319294 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Curti, Mariano |
| Formula: | C39H63N9O9 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2692.79794906 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2692.7979491 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8099 | -1.2759 | 1.2218 | 5.1241 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -378.1525 | -342.7435 | -346.6569 | 11.9388 | 6.8083 | -9.4592 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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