GENERAL INFO
| Title: | TS1-1a-MeOAc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108070 |
| 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 |
Full point group
| Full point group | C1 | NOp | 1 |
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: | -910.983999188 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -910.9839992 | Eh |
Spin
S^2
S**2 before annihilation = 0.7566Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7168 | -7.2351 | -0.5925 | 8.1555 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.9404 | -57.3579 | -90.6903 | 12.8945 | -6.6126 | 10.4726 |
Report data
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