GENERAL INFO
| Title: | /AB-DB Ionophores - Semduramicin -1 Ionophores - Semduramicin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499832 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C45H75O16 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2963.62855184 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2963.6285518 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -34.8126 | -11.4160 | 0.9617 | 36.6493 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -671.6272 | -411.7547 | -380.8029 | -90.3014 | -3.7667 | -4.0417 |
Report data
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