GENERAL INFO
| Title: | /C60ACET/SPE A6A7_56 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/981 |
| 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: | -4048.41155280 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4048.4115528 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5157 | 3.5249 | -1.6177 | 5.2347 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -491.2570 | -498.0411 | -492.5954 | -18.5605 | 11.7140 | 8.7029 |
Report data
This HTML file
