GENERAL INFO
| Title: | HOtBu |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8978 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C4H10O |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -233.680591211 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -233.6805912 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1028 | -1.6015 | 0.1945 | 1.9542 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.1438 | -32.6583 | -30.8266 | -2.8395 | 1.7087 | 1.7770 |
Report data
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