GENERAL INFO
| Title: | /AB-DB Rifamycins - Rifabutin +1 Rifamycins - Rifabutin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500764 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C46H63N4O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2837.12852822 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2837.1285282 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.1626 | 11.1771 | 2.3002 | 17.4204 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.1609 | -211.5974 | -301.2139 | -11.1930 | 7.0829 | -40.3248 |
Report data
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