GENERAL INFO
| Title: | /AB-DB Tetracyclines - Doxycycline 0 Tetracyclines - Doxycycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500517 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H24N2O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1564.09554454 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1564.0955445 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1589 | 2.1816 | 9.8892 | 10.6082 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -161.7159 | -190.4756 | -173.7820 | 13.1231 | -40.9168 | 1.7381 |
Report data
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