GENERAL INFO
| Title: | /C60ACET/SPE A6C7_66 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/980 |
| 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: | -4048.39183323 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4048.3918332 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.0617 | 0.0757 | 3.5463 | 7.0233 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -472.5974 | -488.9659 | -500.4153 | -1.8969 | -15.1305 | -4.0006 |
Report data
This HTML file
