GENERAL INFO
| Title: | 8a_9a_TSS_CH3_iPrOH_iPrOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199568 |
| 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 |
|---|---|---|---|
| -1.9732 | 4.1606 | 0.6545 | 4.6510 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -174.8956 | -179.0223 | -191.9766 | 1.5970 | -6.6782 | 6.2861 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9731 | 4.1606 | 0.6545 | 4.6510 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -174.8956 | -179.0223 | -191.9766 | 1.5970 | -6.6782 | 6.2861 |
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