GENERAL INFO
| Title: | sp_triplet_EDA_complex |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97579 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C11H12BrF3O2S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiChloroEthane |
| Eps= 10.125000 | |
| Eps(inf)= 2.087447 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3849.11467687 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3849.1146769 | Eh |
Spin
S^2
S**2 before annihilation = 2.0109Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.9193 | 5.0874 | 1.8700 | 8.0259 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.3656 | -111.9208 | -129.7176 | -5.2787 | 3.3010 | 9.9020 |
Report data
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