GENERAL INFO
| Title: | /AB-DB Aminocoumarins - Novobiocin -1 Aminocoumarins - Novobiocin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499841 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C31H35N2O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2139.46276535 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2139.4627653 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.7623 | 1.4949 | 2.2176 | 15.0026 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -212.3704 | -284.3521 | -275.8112 | 0.9983 | -17.8807 | -9.8052 |
Report data
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