GENERAL INFO
| Title: | da_c60_R-66 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1687 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C65H6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2481.18442557 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2481.1844256 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3001 | -0.2397 | -0.1338 | 1.3288 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -362.6445 | -365.2275 | -365.6698 | -1.7637 | -1.0528 | 0.4458 |
Report data
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