GENERAL INFO
| Title: | /AB-DB Detergents - Deoxycholate -1 Detergents - Deoxycholate -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500753 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C24H39O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1239.04269019 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1239.0426902 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 29.5452 | -3.9209 | 0.2916 | 29.8057 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -390.5500 | -177.5840 | -184.6511 | 10.9424 | 22.8883 | -2.0707 |
Report data
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