GENERAL INFO
| Title: | 8b_9b_TSS_CH2_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199599 |
| 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 |
|---|---|---|---|
| -9.0655 | -0.8065 | 4.0037 | 9.9430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.4146 | -175.4294 | -164.5703 | 4.3573 | -6.6786 | -8.2410 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.0655 | -0.8065 | 4.0037 | 9.9430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.4147 | -175.4294 | -164.5703 | 4.3573 | -6.6786 | -8.2410 |
Report data
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