GENERAL INFO
| Title: | /AB-DB Streptogramins - Virginiamycin 0 Streptogramins - Virginiamycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500534 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C43H49N7O10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2803.70642036 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2803.7064204 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2125 | -8.9224 | -9.1052 | 12.8057 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -305.2369 | -298.9407 | -349.1490 | -6.1702 | 6.2860 | -6.6093 |
Report data
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