GENERAL INFO
| Title: | hbtp_ppp_mpp_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308531 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Artigas Ruf, Albert |
| Formula: | C42H24 |
| 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: | -1614.92168107 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1614.9216811 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3392 | 0.2405 | -0.0347 | 0.4172 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.8355 | -220.4999 | -236.5773 | 0.5571 | 1.4864 | 4.1256 |
Report data
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