GENERAL INFO
| Title: | 6b_none_iPrOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199656 |
| Program: | Gaussian 09 EM64L-G09RevB.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 |
|---|---|---|---|
| 3.2755 | 0.5427 | -1.0030 | 3.4683 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -188.6358 | -180.5513 | -201.8985 | -2.9754 | -7.6317 | -1.1715 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4613 | -0.5757 | -0.7261 | 2.6300 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -185.5891 | -188.8962 | -198.7895 | -13.4539 | 8.1297 | 2.9547 |
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