GENERAL INFO
| Title: | /AB-DB Rifamycins - Rifaximin 0 Rifamycins - Rifaximin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500185 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C43H51N3O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2661.05891989 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2661.0589199 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1440 | 2.2091 | 0.0121 | 2.2138 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -304.4773 | -338.9388 | -320.0905 | -2.0513 | 19.7518 | 27.1628 |
Report data
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