GENERAL INFO
| Title: | /AB-DB Ionophores - Narasin -1 Ionophores - Narasin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499828 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C43H71O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2508.90958885 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2508.9095889 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 28.1603 | 0.7723 | -3.6017 | 28.4002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -498.5770 | -346.5875 | -360.9819 | 30.4430 | 50.1983 | 0.3792 |
Report data
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