GENERAL INFO
| Title: | /AB-DB Rifamycins - Rifapentine +1 Rifamycins - Rifapentine +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499830 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C47H65N4O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2951.62293044 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2951.6229304 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.4351 | -9.3942 | 8.7144 | 14.8146 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -293.3683 | -292.8028 | -336.8935 | -0.5559 | 25.2268 | 9.9698 |
Report data
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