GENERAL INFO
| Title: | /functional_selection/energy_calc s1_energy_wb97xd_3j |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311915 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Mayer, Péter |
| Formula: | C38H24 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD TD-FC - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1462.41495113 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1462.4149511 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0745 | -0.2418 | 0.0337 | 1.1019 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.7829 | -192.8674 | -221.6504 | 2.8905 | -0.9116 | 4.1912 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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