GENERAL INFO
| Title: | /AB-DB Tetracyclines - Pipacycline +1 Tetracyclines - Pipacycline +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500579 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C29H39N4O9 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2024.38925881 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2024.3892588 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -14.8847 | -1.0527 | -3.5448 | 15.3372 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.7474 | -157.0810 | -233.9918 | 60.0145 | -14.5472 | 16.0495 |
Report data
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