GENERAL INFO
| Title: | /AB-DB Intercalating agents - Ethidium +1 Intercalating agents - Ethidium +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500168 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H20N3 |
| 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: | -976.408010459 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -976.4080105 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5385 | -0.3705 | -0.0049 | 1.5825 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -63.9968 | -88.1144 | -134.5079 | -8.4589 | 9.0751 | -7.4357 |
Report data
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