GENERAL INFO
| Title: | DPR2_high_27 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319303 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Curti, Mariano |
| Formula: | C59H71N9O9 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3459.29337850 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3459.2933785 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 25.0661 | 1.9899 | 5.4195 | 25.7223 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -341.2096 | -399.6742 | -412.9088 | -129.6416 | -36.0398 | -33.4692 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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