GENERAL INFO
| Title: | T_Cl_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/529 |
| 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 = 0.7560Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9776 | 9.4262 | -7.6353 | 12.2907 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -293.2152 | 208.3006 | 556.6786 | -114.2718 | 147.3776 | -751.2148 |
Report data
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