GENERAL INFO
| Title: | /AB-DB Rifamycins - Rifampicin 0 Rifamycins - Rifampicin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500467 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C43H60N4O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2796.25109210 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2796.2510921 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -31.5803 | 2.7786 | -2.9642 | 31.8405 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 8.3740 | -360.4541 | -369.7537 | 89.7789 | -13.9644 | -1.3201 |
Report data
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