GENERAL INFO
| Title: | ts-srt-cyccyc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96510 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C12H22Br |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylAcetamide |
| Eps= 37.781000 | |
| Eps(inf)= 2.067844 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3044.91580364 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3044.9158036 | Eh |
Spin
S^2
S**2 before annihilation = 0.7569Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.8024 | 3.3008 | 4.0686 | 11.1147 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.3680 | -94.6915 | -86.0073 | 3.1217 | -10.9445 | 0.2390 |
Report data
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