GENERAL INFO
| Title: | c60az |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4065 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C81H29N |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3154.57883671 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3154.5788367 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8671 | 1.2685 | 0.8351 | 5.0985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -454.7046 | -462.0723 | -467.4789 | 7.2769 | -0.6758 | 0.2384 |
Report data
This HTML file
