GENERAL INFO
| Title: | /AB-DB Macrolides - Fidaxomicin 0 Macrolides - Fidaxomicin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500680 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C52H74Cl2O18 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4300.45623119 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4300.4562312 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3076 | 2.9772 | 1.7182 | 3.4512 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -423.9598 | -414.2136 | -447.8500 | -25.8630 | 9.0435 | 12.9766 |
Report data
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