GENERAL INFO
| Title: | /AB-DB Cephalosporins - Loracarbef -1 Cephalosporins - Loracarbef -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499849 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H15ClN3O4 |
| 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: | -1544.12721637 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1544.1272164 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.6350 | -2.1644 | 9.4412 | 21.0020 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -236.0985 | -163.6204 | -163.8143 | 34.6672 | -19.6346 | 2.3459 |
Report data
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