GENERAL INFO
| Title: | /AB-DB Oxazolidinones - Posizolid 0 Oxazolidinones - Posizolid 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500413 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H21F2N3O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1703.32140302 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1703.321403 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.4414 | -7.7027 | -2.5385 | 9.2467 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -265.4811 | -190.4427 | -177.6443 | -42.3308 | 30.8568 | -6.3431 |
Report data
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