GENERAL INFO
| Title: | /AB-DB Orthosomycins - Avilamycin 0 Orthosomycins - Avilamycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500475 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C61H88Cl2O32 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5704.96965624 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5704.9696562 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.3873 | 0.5368 | 6.0086 | 7.4592 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -634.5411 | -546.3571 | -556.0024 | 9.1304 | -13.3429 | 3.2938 |
Report data
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