GENERAL INFO
| Title: | /ACET/SPE A1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1059 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 56 H 47 Cl 1 P 3 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: | -3757.33075635 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3757.3307563 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2619 | -1.5287 | 3.9188 | 4.2146 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -365.4856 | -373.5813 | -375.7070 | 0.4347 | 0.9754 | -1.3782 |
Report data
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