GENERAL INFO
| Title: | /C60ACET/SPE A9_66 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/961 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 100 H 34 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: | -5084.95711440 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5084.9571144 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.3787 | -2.4914 | 5.0070 | 7.7593 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -601.4491 | -597.6497 | -618.2025 | -10.1728 | 18.6350 | 8.8064 |
Report data
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