GENERAL INFO
| Title: | /Single-Points Br•ᐧᐧᐧTHF |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79395 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C4H8BrO |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP THF - 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: | -2806.73346966 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2806.7334697 | Eh |
Spin
S^2
S**2 before annihilation = 0.7540Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8535 | 1.4088 | 0.4899 | 6.0406 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.0319 | -52.2636 | -46.8356 | 2.2861 | -1.1323 | 0.3038 |
Report data
This HTML file
