GENERAL INFO
| Title: | DPR4_high_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319180 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Curti, Mariano |
| Formula: | C55H87N9O9 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3316.62604853 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3316.6260485 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7669 | 5.8991 | 11.5104 | 13.2266 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -323.5166 | -357.1625 | -443.3365 | 6.1553 | 20.1272 | -43.8802 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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