GENERAL INFO
| Title: | /AB-DB Ionophores - Lasalocid -1 Ionophores - Lasalocid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499981 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C34H53O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1929.46666822 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1929.4666682 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 30.3828 | -6.3441 | 0.5516 | 31.0430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -446.5516 | -291.6631 | -259.5917 | 63.9395 | -4.5112 | 16.0950 |
Report data
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