GENERAL INFO
| Title: | /AB-DB Bile salts - Taurocholate -1 Bile salts - Taurocholate -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500409 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C26H44NO7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1996.85640495 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1996.856405 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -42.2586 | -9.1882 | -5.2429 | 43.5627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -701.9737 | -231.9843 | -239.8024 | -65.4066 | -10.5435 | -6.0025 |
Report data
This HTML file
