GENERAL INFO
| Title: | lactone6_I_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/41084 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C8H9IO2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -756.686015223 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -756.6860152 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1570 | -5.4821 | 1.9716 | 5.8280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.6743 | -93.0725 | -82.9698 | 15.9670 | -7.8126 | 5.2040 |
Report data
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