GENERAL INFO
| Title: | /AB-DB Tetracyclines - Minocycline 0 Tetracyclines - Minocycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499918 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H27N3O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1583.53525722 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1583.5352572 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4521 | -1.8395 | -11.1607 | 11.8264 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -151.7441 | -210.0984 | -177.5908 | -27.9652 | -39.2217 | -3.6784 |
Report data
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