GENERAL INFO
| Title: | /AB-DB Macrolides - Spiramycin +2 Macrolides - Spiramycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500653 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C43H76N2O14 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2846.52617104 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2846.526171 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.5940 | -30.8758 | 0.0825 | 33.7360 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 65.8556 | -153.5592 | -294.2354 | 143.7480 | 42.9047 | 26.0373 |
Report data
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