GENERAL INFO
| Title: | hbtp_scholl_pp_spe |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4772 |
| 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: | -1613.80869740 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1613.8086974 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1030 | 0.0000 | 0.0000 | 0.1030 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -207.6095 | -210.3484 | -244.4275 | -0.0000 | 0.0002 | -3.5559 |
Report data
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