GENERAL INFO
| Title: | /AB-DB Aminocoumarins - Coumermycin A1 0 Aminocoumarins - Coumermycin A1 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499886 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C55H59N5O20 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3909.75569796 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3909.755698 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.7876 | 7.0721 | -1.5340 | 8.6769 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.8130 | -428.1022 | -474.1308 | -93.7782 | -4.1451 | 7.0655 |
Report data
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