GENERAL INFO
| Title: | /AB-DB Dyes - Rhodamine-6G +1 Dyes - Rhodamine-6G +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500711 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C28H31N2O3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1420.72828749 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1420.7282875 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2436 | -6.0004 | -1.4254 | 6.2916 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.1801 | -148.8079 | -176.9675 | 5.3514 | 0.3827 | -15.9478 |
Report data
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