GENERAL INFO
| Title: | /AB-DB Tetracyclines - Eravacycline +1 Tetracyclines - Eravacycline +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500623 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H32FN4O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1968.59199925 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1968.5919993 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 40.3931 | 9.9216 | -2.3593 | 41.6606 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 94.7443 | -198.8071 | -225.7490 | -57.9960 | 22.1628 | -15.9563 |
Report data
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