GENERAL INFO
| Title: | DPR1_low_40 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319400 |
| 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: | -3917.23148891 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3917.2314889 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.7482 | 0.4699 | 2.1016 | 12.9288 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -437.1137 | -477.2295 | -504.7855 | -27.2387 | -19.9175 | -18.3178 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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