GENERAL INFO
| Title: | alkene_triplet_noneq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121355 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Apaloo-Messan, Edmond |
| Formula: | C12H21BO4 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -795.767012398 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -795.7670124 | Eh |
Spin
S^2
S**2 before annihilation = 2.0074Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0012 | -0.5470 | 0.0406 | 0.5485 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.6933 | -91.2274 | -105.3424 | 5.7826 | -1.1098 | -0.1700 |
Report data
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