GENERAL INFO
| Title: | /SPE C60_SPE |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1105 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 60 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CI | NOp | 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | o-DiChloroBenzene |
| Eps= 9.994900 | |
| Eps(inf)= 2.407152 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2286.66068435 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2286.6606844 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -331.4517 | -331.4252 | -331.4514 | -0.0157 | -0.0240 | 0.0177 |
Report data
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