GENERAL INFO
| Title: | TS2_Cl_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/525 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7548Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2300 | 18.4581 | -5.3422 | 20.5308 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -412.3243 | 696.4727 | 295.5790 | 84.3733 | -363.1237 | -1185.0302 |
Report data
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