GENERAL INFO
| Title: | TS1(A2PPA3) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1665 |
| 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: | -4277.55875042 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4277.5587504 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.7902 | 0.7610 | 1.2709 | 5.0140 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -285.2997 | -399.9836 | -404.9831 | 31.7114 | 32.2940 | -1.0856 |
Report data
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