GENERAL INFO
| Title: | /ACET/SPE B3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1047 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 22 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: | -1761.75753871 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1761.7575387 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4242 | 3.3065 | 0.1340 | 4.7620 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.6884 | -171.9206 | -153.3475 | 7.8317 | 0.4299 | -0.5918 |
Report data
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