GENERAL INFO
| Title: | /AB-DB Aminocoumarins - Novclobiocin_101 -1 Aminocoumarins - Novclobiocin_101 -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499891 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C35H37N2O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2293.09420316 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2293.0942032 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.5034 | 8.9193 | -5.0632 | 21.1558 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -304.5914 | -284.2968 | -297.0819 | 2.3101 | 20.8693 | 12.3237 |
Report data
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