GENERAL INFO
| Title: | /ACET/SPE C3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1036 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 4 H 4 Cl 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: | -725.277870185 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -725.2778702 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0023 | -3.4209 | 0.0027 | 3.4209 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.9701 | -58.4243 | -54.5698 | 0.0004 | -0.2365 | -0.0006 |
Report data
This HTML file
