GENERAL INFO
| Title: | oxydipicene_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271218 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Artigas Ruf, Albert |
| Formula: | C44H26O |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C2 | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1767.63578522 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1767.6357852 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -0.0000 | -0.9914 | 0.9914 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -235.3122 | -225.6927 | -254.9713 | -8.6794 | -0.0000 | 0.0000 |
Report data
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