GENERAL INFO
| Title: | t7h_ppm_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271265 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Artigas Ruf, Albert |
| Formula: | C66H36 |
| 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: | -2536.79127544 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2536.7912754 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0571 | 0.0000 | 0.0002 | 0.0571 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -329.0479 | -331.8834 | -388.8830 | -0.0003 | -0.0057 | -15.1279 |
Report data
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