GENERAL INFO
| Title: | /functional_selection/energy_calc s1_energy_b3lyp_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311934 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mayer, Péter |
| Formula: | C30H20 |
| 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: | -1155.62254950 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1155.6225495 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2380 | 0.4996 | 0.0272 | 0.5540 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.2668 | -157.2075 | -174.7184 | -1.6185 | 2.9565 | -3.1381 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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