GENERAL INFO
| Title: | /ACET/SPE C3C4 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1035 |
| 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 | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -725.267441534 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -725.2674415 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4209 | -4.0461 | 0.0000 | 5.2984 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.2466 | -56.4134 | -51.6816 | 2.6863 | 0.0000 | 0.0000 |
Report data
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