GENERAL INFO
| Title: | /functional_selection/energy_calc s1_energy_b3lyp_3b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311933 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mayer, Péter |
| Formula: | C31H22O |
| 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: | -1270.19175460 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1270.1917546 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1886 | -0.9344 | -0.0026 | 0.9533 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -169.8319 | -167.2467 | -186.3159 | 11.0556 | 1.2908 | -4.2221 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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