GENERAL INFO
| Title: | /AB-DB Macrolides - Miocamycin +1 Macrolides - Miocamycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500333 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C45H72NO17 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3091.56663894 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3091.5666389 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2976 | -5.1299 | 4.9919 | 7.1640 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -303.3352 | -282.6554 | -365.4307 | 20.1783 | -19.7785 | -4.5131 |
Report data
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