GENERAL INFO
| Title: | TS(A2A3) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1668 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C50H42BeO12 |
| 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: | -3625.51838748 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3625.5183875 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6251 | -0.7330 | 1.8333 | 2.5572 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -278.1992 | -323.0070 | -331.7624 | 1.1242 | 6.4075 | -7.0734 |
Report data
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