GENERAL INFO
| Title: | /AB-DB Riminofenazines - Clofazimine 0 Riminofenazines - Clofazimine 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500131 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H22Cl2N4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2181.56610767 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2181.5661077 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.8490 | -0.5967 | 0.0150 | 4.8856 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -219.5037 | -198.6292 | -199.7773 | -10.9730 | -1.2884 | 3.5551 |
Report data
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