GENERAL INFO
| Title: | DPR1_high_15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319385 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Curti, Mariano |
| Formula: | C63H79N9O13 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3917.23240387 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3917.2324039 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9430 | -3.9033 | 3.0429 | 5.0383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -467.1773 | -489.6314 | -528.4183 | 6.4143 | 4.9943 | -26.5454 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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