GENERAL INFO
| Title: | /AB-DB Tetracyclines - Rolitetracycline +1 Tetracyclines - Rolitetracycline +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500433 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H34N3O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1815.24248828 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1815.2424883 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.8297 | 1.3740 | 0.9687 | 13.9315 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.2531 | -120.5382 | -210.4753 | -55.6082 | -33.5739 | -5.4363 |
Report data
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