GENERAL INFO
| Title: | /AB-DB Aminocoumarins - Chlorobiocin -1 Aminocoumarins - Chlorobiocin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500441 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C35H36ClN2O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2752.67626894 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2752.6762689 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.2772 | 2.9074 | 2.3068 | 19.6312 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -269.5413 | -302.7776 | -314.4641 | -13.1373 | 5.3956 | -18.2086 |
Report data
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