GENERAL INFO
| Title: | A2PP |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1679 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C59H54BeNO10 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4277.57829746 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4277.5782975 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0002 | -1.8003 | -0.1737 | 2.0667 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -283.3424 | -400.9360 | -401.7824 | 28.2335 | 16.8692 | 8.3735 |
Report data
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