GENERAL INFO
| Title: | TS2_Cl_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/548 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7586Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8772 | 18.9557 | -5.7289 | 20.6562 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -414.2434 | 715.8271 | 343.5200 | 34.0597 | -294.8524 | -1223.1461 |
Report data
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