GENERAL INFO
| Title: | /AB-DB Macrolides - Kitasamycin +1 Macrolides - Kitasamycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500571 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C35H60NO13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2402.29209896 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2402.292099 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.9463 | 8.0914 | 1.3372 | 19.7314 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -234.9674 | -265.4496 | -277.6673 | -35.4151 | -0.6538 | 9.6242 |
Report data
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