GENERAL INFO
| Title: | 8c_9c_TSS_CH3_ACN_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199570 |
| 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 |
|---|---|---|---|
| -0.0927 | 0.7194 | 3.7924 | 3.8612 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.5866 | -201.4453 | -198.0324 | 1.5765 | 5.5125 | -0.9260 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0927 | 0.7194 | 3.7924 | 3.8612 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.5867 | -201.4453 | -198.0324 | 1.5765 | 5.5125 | -0.9261 |
Report data
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