GENERAL INFO
| Title: | c60tpa-acceptor-n+1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4058 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C19H17N |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -787.957199479 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -787.9571995 | Eh |
Spin
S^2
S**2 before annihilation = 0.7651Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8349 | -1.2351 | -0.0247 | 1.4910 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.5748 | -145.4043 | -126.7230 | 1.3954 | 0.6777 | 0.3101 |
Report data
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