GENERAL INFO
| Title: | c60az-donor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4062 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C18H24 |
| 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: | -699.401107635 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -699.4011076 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6942 | -0.6553 | -0.0000 | 1.8165 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.0941 | -107.1961 | -116.3082 | -0.8647 | -0.0001 | 0.0009 |
Report data
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