GENERAL INFO
| Title: | /AB-DB Ionophores - Laidlomycin -1 Ionophores - Laidlomycin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500523 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C37H61O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2349.54490309 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2349.5449031 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.9944 | 5.5540 | -5.8770 | 10.0657 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -360.6443 | -327.1276 | -303.0447 | 26.6138 | 2.7384 | 2.0986 |
Report data
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