GENERAL INFO
| Title: | /Rh/FreeCopes/3r MM2-57-CpCHD_min-optfreq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27361 |
| 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 |
|---|---|---|---|
| 0.5456 | 0.3117 | 0.0124 | 0.6284 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.0808 | -75.7816 | -83.9136 | -1.4013 | -1.7193 | -0.9860 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3822 | 0.2021 | -0.0349 | 0.4337 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.5412 | -76.0923 | -84.1580 | -1.6353 | -2.1696 | -0.2135 |
Report data
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