GENERAL INFO
| Title: | 9b_CH2_iPrOH_iPrOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199579 |
| 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 |
|---|---|---|---|
| -4.8221 | 2.0826 | 0.8204 | 5.3163 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -190.7417 | -206.2373 | -198.8665 | 2.5256 | -16.7396 | 3.5539 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.4647 | 1.5936 | 2.0472 | 6.0492 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -210.2025 | -199.7040 | -199.5469 | 5.5381 | -14.4391 | 1.0238 |
Report data
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