GENERAL INFO
| Title: | macrolactone_I_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/41087 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C24H41IO3Si |
| 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: | -1750.82672158 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1750.8267216 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0887 | 0.8648 | 1.4067 | 1.6536 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -225.1593 | -205.2040 | -209.4482 | 5.9234 | -2.6929 | 3.4990 |
Report data
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