GENERAL INFO
| Title: | /AB-DB Aminocoumarins - Vanillobiocin -1 Aminocoumarins - Vanillobiocin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500385 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C31H30ClN2O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2671.85125014 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2671.8512501 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.5959 | 4.5484 | 6.7683 | 19.3937 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -379.4228 | -261.9503 | -296.6789 | 7.3760 | 19.1867 | -13.6234 |
Report data
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