GENERAL INFO
| Title: | /Ph_Bpin/PhI/large_basis_sets TMTS_PhBpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43025 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C20H17BCuFN2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1354.93742019 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1354.9374202 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.1480 | 4.6769 | -6.6130 | 12.9841 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.1238 | -93.2736 | -216.4004 | -34.9658 | -38.0015 | 5.4892 |
Report data
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