GENERAL INFO
| Title: | oxydipicene_ts_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271215 |
| 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 | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1767.61631069 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1767.6163107 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0637 | 0.0311 | -0.0154 | 0.0725 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -221.0494 | -227.4323 | -268.6579 | 0.1512 | 0.2720 | -12.2975 |
Report data
This HTML file
