GENERAL INFO
| Title: | c60az-acceptor-n+1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4063 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C63H7N |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2456.45661534 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2456.4566153 | Eh |
Spin
S^2
S**2 before annihilation = 0.7674Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.6699 | 0.0000 | -0.3944 | 4.6865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -377.9939 | -394.0810 | -397.5826 | -0.0001 | 2.2670 | 0.0001 |
Report data
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