GENERAL INFO
| Title: | 9a_CH3_iPrOH_iPrOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199557 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| 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 |
|---|---|---|---|
| -3.5233 | 6.9301 | -1.1731 | 7.8624 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -169.8038 | -175.6430 | -193.8661 | -7.9301 | -0.8286 | 2.4023 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4567 | 2.4205 | 1.4991 | 7.0565 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -207.9847 | -182.3647 | -191.8278 | 3.8777 | -4.6928 | -2.2085 |
Report data
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