GENERAL INFO
| Title: | /AB-DB Tetracyclines - Lymecycline +1 Tetracyclines - Lymecycline +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500429 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C29H39N4O10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2099.60879984 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2099.6087998 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3687 | -7.0990 | 6.1616 | 9.6939 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -218.6491 | -162.6332 | -227.0625 | 77.9983 | 106.4370 | -30.3218 |
Report data
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