GENERAL INFO
| Title: | /AB-DB Tetracyclines - Demeclocycline 0 Tetracyclines - Demeclocycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500368 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H21ClN2O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1984.36780098 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1984.367801 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7460 | 0.9731 | -13.4139 | 13.5620 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.5046 | -197.2989 | -191.7991 | 0.9099 | -41.4327 | 12.3255 |
Report data
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