GENERAL INFO
| Title: | -OtBu |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8981 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C4H9O |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -233.110957850 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -233.1109578 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.7775 | 1.4086 | 4.2930 | 10.7710 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.6508 | -41.5693 | -46.4142 | 2.4022 | 9.5596 | -0.0333 |
Report data
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