GENERAL INFO
| Title: | c60tpa |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4060 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C81H20N2 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3203.91965335 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3203.9196533 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2303 | -0.6419 | -0.4342 | 4.3007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -455.6181 | -462.4223 | -467.3997 | 3.0593 | -0.8910 | -1.4836 |
Report data
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