GENERAL INFO
| Title: | /functional_selection/energy_calc s1_energy_b3lyp_3h |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311931 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mayer, Péter |
| Formula: | C32H23NO4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1589.35839007 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1589.3583901 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.4982 | -2.9595 | -1.5698 | 10.0717 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -255.5654 | -189.4973 | -210.4322 | -15.0092 | 8.5233 | 2.4009 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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