GENERAL INFO
| Title: | 7b_iPrOH_iPrOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199621 |
| 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 |
|---|---|---|---|
| -3.1963 | -2.8626 | -2.1147 | 4.7836 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.8464 | -170.0084 | -192.5989 | 3.2231 | 3.1236 | -5.7784 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1964 | -2.8626 | -2.1147 | 4.7836 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.8464 | -170.0084 | -192.5988 | 3.2231 | 3.1236 | -5.7784 |
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