GENERAL INFO
| Title: | alkene_triplet_eq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121354 |
| 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: | -795.819291553 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -795.8192916 | Eh |
Spin
S^2
S**2 before annihilation = 2.0071Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1862 | -0.9014 | -1.7713 | 2.3145 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.2307 | -95.9010 | -106.5655 | 7.6520 | 3.3609 | -5.6978 |
Report data
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