GENERAL INFO
| Title: | /AB-DB Rifamycins - Rifamycin 0 Rifamycins - Rifamycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500531 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C37H47NO12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2395.69570721 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2395.6957072 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0320 | 6.7509 | 0.2724 | 6.7565 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -283.1639 | -307.0647 | -285.3949 | 4.4490 | 17.8211 | 16.8105 |
Report data
This HTML file
