GENERAL INFO
| Title: | /AB-DB Tetracyclines - Sarecycline 0 Tetracyclines - Sarecycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499882 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C24H29N3O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1698.02006111 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1698.0200611 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9074 | -5.3887 | -10.0597 | 11.5704 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -171.8249 | -218.9322 | -187.8494 | -30.9329 | -31.6424 | 3.6735 |
Report data
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