GENERAL INFO
| Title: | /AB-DB Detergents - Dodecyl sulfate -1 Detergents - Dodecyl sulfate -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500387 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H25O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1171.48565246 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1171.4856525 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 32.0107 | 0.0204 | -0.2604 | 32.0117 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -350.7924 | -123.8253 | -121.5280 | -0.4249 | 1.5328 | -0.0286 |
Report data
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