GENERAL INFO
| Title: | DPR1_high_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319395 |
| 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: | -3917.22771214 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3917.2277121 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1721 | -1.3961 | 3.1878 | 4.1023 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -485.5445 | -527.7269 | -494.2640 | -8.2805 | -28.4487 | -32.9666 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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