GENERAL INFO
| Title: | T_Cl_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/513 |
| 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 = 0.7565Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8015 | 15.6099 | -6.5602 | 17.3539 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -381.1855 | 539.3923 | 440.5775 | -4.5793 | -179.0057 | -1060.4202 |
Report data
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