GENERAL INFO
| Title: | DPR2_high_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319324 |
| 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: | -3459.31219185 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3459.3121919 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2564 | 6.0067 | -2.1725 | 9.6672 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -421.4344 | -381.3385 | -396.8659 | 31.8945 | 2.8116 | -15.5063 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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