GENERAL INFO
| Title: | /AB-DB Oxazolidinones - Radezolid +1 Oxazolidinones - Radezolid +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500351 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H24FN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1506.61961806 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1506.6196181 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 38.4725 | 6.3673 | -0.2946 | 38.9969 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 223.4083 | -185.1215 | -160.4448 | 58.0064 | -21.5095 | -18.2352 |
Report data
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