GENERAL INFO
| Title: | da_c60_TS-66 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1685 |
| 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 | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2481.16282700 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2481.162827 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1655 | 4.5669 | -0.0000 | 4.5699 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -369.4740 | -344.5670 | -368.5101 | -0.9436 | 0.0000 | 0.0000 |
Report data
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