GENERAL INFO
| Title: | /C60ACET/SPE WILKINSON |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/925 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 54 H 45 Cl 1 P 3 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: | -3679.97824362 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3679.9782436 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2384 | -4.0654 | 2.4914 | 4.7740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -353.1497 | -371.1203 | -359.4299 | 1.6591 | -0.4781 | 4.9394 |
Report data
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