GENERAL INFO
| Title: | c60az-donor-n-1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4061 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C18H24 |
| 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: | -699.158646477 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -699.1586465 | Eh |
Spin
S^2
S**2 before annihilation = 0.7890Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0372 | 1.6817 | 0.0003 | 1.6821 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.3881 | -86.4793 | -109.2961 | -0.5823 | 0.0003 | -0.0004 |
Report data
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