GENERAL INFO
| Title: | c60tpa-acceptor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4059 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C19H17N |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -787.994674949 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -787.9946749 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5976 | 0.0268 | -0.0330 | 0.5991 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -107.8411 | -111.1638 | -117.3978 | -0.1840 | 0.1845 | -0.1069 |
Report data
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