GENERAL INFO
| Title: | /AB-DB Macrolides - Dirithromycin +2 Macrolides - Dirithromycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499803 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C42H80N2O14 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2810.80746259 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2810.8074626 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2090 | -17.2861 | 5.7000 | 18.3351 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -120.6729 | -240.6787 | -299.6079 | 64.8337 | -63.2462 | -7.4325 |
Report data
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