GENERAL INFO
| Title: | /C60ACET/SPE B3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/958 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 98 H 32 Cl 1 P 2 Rh 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5007.48875006 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5007.4887501 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.9569 | 1.0181 | 2.3564 | 10.2824 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -579.0462 | -582.1970 | -595.3857 | -1.5225 | 8.2070 | -0.8024 |
Report data
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