GENERAL INFO
| Title: | /Single-Points THF•ᐧᐧᐧHBr |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79394 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C4H8BrO |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2806.71517046 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2806.7151705 | Eh |
Spin
S^2
S**2 before annihilation = 0.7538Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.0466 | -0.9580 | -0.0161 | 5.1367 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.3656 | -47.8577 | -51.1744 | -0.8331 | -0.0148 | -0.2185 |
Report data
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