GENERAL INFO
| Title: | 8a_9a_TSS_CH2_iPrOH_iPrOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199594 |
| 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 |
|---|---|---|---|
| 1.8152 | -4.1074 | 0.1840 | 4.4944 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.3978 | -176.9879 | -193.4151 | 0.5109 | 6.0762 | -3.2364 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8152 | -4.1074 | 0.1840 | 4.4944 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.3978 | -176.9879 | -193.4151 | 0.5109 | 6.0762 | -3.2364 |
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