GENERAL INFO
| Title: | /AB-DB Oxazolidinones - Cadazolid -1 Oxazolidinones - Cadazolid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500331 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C29H28F2N3O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2087.70960956 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2087.7096096 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -50.7990 | 7.2008 | 2.2793 | 51.3574 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -766.6775 | -249.0858 | -242.5424 | -43.6527 | 5.3879 | -1.4039 |
Report data
This HTML file
