GENERAL INFO
| Title: | /Paper/Outputs_Inputs_CGET/TSCH2 TSCH2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23609 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García, Cristina |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.0154 | -8.9629 | 0.9075 | 15.8290 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.8632 | -180.2448 | -179.4678 | -18.1785 | 9.6541 | 3.3236 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.0154 | -8.9629 | 0.9075 | 15.8290 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.8632 | -180.2449 | -179.4678 | -18.1785 | 9.6541 | 3.3236 |
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