GENERAL INFO
| Title: | /AB-DB Dyes - HT33342 +1 Dyes - HT33342 +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500306 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H29N6O |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1449.92874578 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1449.9287458 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -34.6367 | 16.2736 | 0.8833 | 38.2794 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 223.4977 | -156.8432 | -196.2088 | -63.1989 | -7.5599 | -0.6773 |
Report data
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