GENERAL INFO
| Title: | /AB-DB Tetracyclines - Oxytetracycline 0 Tetracyclines - Oxytetracycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500663 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1639.30336217 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1639.3033622 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4527 | -5.3380 | -8.5590 | 11.4666 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.5912 | -188.1940 | -189.8048 | 0.0412 | 54.5262 | 6.2110 |
Report data
This HTML file
