GENERAL INFO
| Title: | TS1_Cl_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/511 |
| 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 = 1.3921Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3918 | 3.5513 | -7.4538 | 8.3731 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -318.0919 | -115.0029 | 544.6316 | -55.8100 | 102.4308 | -416.6495 |
Report data
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