GENERAL INFO
| Title: | /AB-DB Pseudomonic acids - Pseudomonic_acid_A -1 Pseudomonic acids - Pseudomonic_acid_A -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500110 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C26H43O9 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1693.72176600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1693.721766 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -59.4667 | -13.1734 | 3.8508 | 61.0300 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -943.7296 | -220.1604 | -238.5134 | -108.6582 | 40.3723 | 14.7618 |
Report data
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