GENERAL INFO
| Title: | DPR3_high_16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319244 |
| Program: | Gaussian 16 ES64L-G16RevC.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: | -2692.80417368 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2692.8041737 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.7690 | 4.0036 | -0.8027 | 6.2782 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -378.3684 | -348.1056 | -325.7237 | 12.0374 | 6.3482 | -0.6390 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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