GENERAL INFO
| Title: | /Rh/IV__trans MM3-17-trans-proximal-TS-MORE |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27352 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Armengol i Relats, Helena |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3170 | -8.1723 | -8.0540 | 11.9439 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -263.5405 | -275.2002 | -260.9017 | 2.5076 | -0.8818 | 17.1871 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.0283 | -2.8825 | -5.7133 | 14.5151 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -222.8325 | -288.4541 | -271.5177 | 0.2041 | -16.8696 | 12.2316 |
Report data
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