GENERAL INFO
| Title: | /AB-DB Aminocoumarins - Declovanillobiocin -1 Aminocoumarins - Declovanillobiocin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500591 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C31H31N2O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2212.26154750 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2212.2615475 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -18.3499 | 5.6210 | 5.0500 | 19.8449 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -380.4867 | -256.4267 | -272.2401 | 6.1721 | 24.5974 | -13.3678 |
Report data
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