GENERAL INFO
| Title: | /AB-DB Fusidanes - Fusidic_acid -1 Fusidanes - Fusidic_acid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500003 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C31H47O6 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1661.03122081 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1661.0312208 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -17.9207 | 6.5008 | 3.2805 | 19.3436 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -368.8661 | -252.3231 | -240.2876 | 33.4106 | -3.1779 | -9.2161 |
Report data
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