GENERAL INFO
| Title: | /AB-DB Macrolides - Clarithromycin +1 Macrolides - Clarithromycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500609 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C38H70NO13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2522.67041473 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2522.6704147 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.5851 | 7.7128 | 12.4321 | 22.1159 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -200.9640 | -240.0479 | -283.4240 | 63.1785 | 53.6221 | 11.6447 |
Report data
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