GENERAL INFO
| Title: | /AB-DB Pleuromutilins - Pleuromutilin 0 Pleuromutilins - Pleuromutilin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499985 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H34O5 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1234.93770298 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1234.937703 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1913 | 1.8127 | -1.2713 | 3.8841 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -176.9460 | -170.2233 | -162.8283 | 2.6452 | 4.6619 | -12.4749 |
Report data
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