GENERAL INFO
| Title: | /C60ACET/SPE B5_56 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/946 |
| 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: | -5084.83259376 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5084.8325938 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.3462 | 2.0700 | -2.6842 | 11.8417 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -591.6255 | -592.5640 | -606.2039 | 0.0998 | -12.2480 | 6.2666 |
Report data
This HTML file
