GENERAL INFO
| Title: | /AB-DB Dyes - Acriflavine +1 Dyes - Acriflavine +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499805 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H20N3 |
| 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: | -823.969090359 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -823.9690904 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | 1.9255 | 0.0099 | 1.9255 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.0190 | -87.1621 | -120.7067 | -0.0000 | 0.0007 | -0.0213 |
Report data
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