GENERAL INFO
| Title: | /AB-DB Ionophores - Monensin -1 Ionophores - Monensin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500575 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C36H61O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2236.17600793 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2236.1760079 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.3167 | 0.7827 | -8.6821 | 10.7653 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -349.7260 | -304.8766 | -299.0199 | 9.8469 | -17.3958 | 3.0115 |
Report data
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