GENERAL INFO
| Title: | /reactants/bigbasis tBuOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337240 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C4H10O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -233.809255588 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -233.8092556 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2358 | 1.3317 | -0.0000 | 1.8168 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -36.2115 | -31.3012 | -34.0830 | -3.1747 | 0.0001 | -0.0000 |
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