GENERAL INFO
| Title: | /AB-DB Dyes - Propidium +2 Dyes - Propidium +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499961 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H34N4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1267.94383867 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1267.9438387 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.1503 | 0.5271 | -2.1293 | 11.3641 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.3007 | -91.7722 | -159.2207 | -0.0529 | -5.8904 | 8.7914 |
Report data
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