GENERAL INFO
| Title: | /C60ACET/SPE B6A7_56 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/938 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 82 H 19 Cl 1 P 1 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: | -4048.36496036 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4048.3649604 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6908 | 0.0799 | 3.9517 | 6.1340 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -476.8714 | -487.2085 | -504.6228 | -2.2135 | 14.9562 | -5.2505 |
Report data
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