GENERAL INFO
| Title: | II-1a-MeOAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108065 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H19MgNO3 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DIMETHOXYETHANE |
| Eps= 7.200000 | |
| Eps(inf)= 1.904000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -911.012739295 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -911.0127393 | Eh |
Spin
S^2
S**2 before annihilation = 0.7505Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1129 | -0.8068 | -0.0236 | 3.2158 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.6049 | -84.8454 | -88.7310 | 2.2462 | -2.9738 | -1.1754 |
Report data
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