GENERAL INFO
| Title: | hbtp_scholl_pm_pp_ts_spe |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4774 |
| 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: | -1613.77420810 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1613.7742081 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3565 | -0.0805 | 0.1070 | 0.3808 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.8286 | -216.1691 | -236.2468 | -0.8635 | 4.6290 | 2.7365 |
Report data
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