GENERAL INFO
| Title: | TS2_Cl_Ph_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/507 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7653Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1190 | 7.1619 | -8.5004 | 11.1715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -305.2119 | 95.3919 | 648.7265 | -72.7794 | 92.1054 | -658.8207 |
Report data
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