GENERAL INFO
| Title: | /AB-DB Carbapenems - LK-157 -1 Carbapenems - LK-157 -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500244 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H16NO4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -898.784129427 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -898.7841294 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9976 | -12.7505 | 2.5016 | 13.9215 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.6337 | -163.0129 | -113.5698 | -2.7619 | 1.7858 | 5.7306 |
Report data
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