GENERAL INFO
| Title: | hbtp_mpp_pmm_spe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308529 |
| 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: | -1614.94517139 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1614.9451714 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2724 | 0.0001 | 0.1919 | 0.3332 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.9941 | -219.5563 | -234.5508 | 0.0006 | 5.8172 | -0.0015 |
Report data
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