GENERAL INFO
| Title: | hbtp_scholl_pm_spe |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4776 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Artigas, Albert |
| Formula: | C42H22 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1613.80447686 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1613.8044769 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0469 | 0.0000 | 0.0657 | 0.0807 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.1882 | -207.9400 | -244.8167 | 0.0001 | 7.1382 | -0.0000 |
Report data
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