GENERAL INFO
| Title: | TS_C60 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1551 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Artigas, Albert |
| Formula: | C75H17NO2S |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
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: | -3471.27950804 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3471.279508 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.4794 | -7.6092 | -0.6440 | 13.7874 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -394.0343 | -474.5590 | -452.2856 | 56.3712 | 2.2874 | -1.1585 |
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