GENERAL INFO
| Title: | /AB-DB Fusidanes - Helvolic_acid -1 Fusidanes - Helvolic_acid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500005 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C33H43O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1885.28507401 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1885.285074 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.1530 | 10.0142 | 4.5246 | 19.5365 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -414.2099 | -291.1640 | -250.5553 | 40.8859 | -6.6574 | -12.6746 |
Report data
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