GENERAL INFO
| Title: | T_Cl_homo_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/521 |
| 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 = 1.7474Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.2298 | 7.6220 | -9.9572 | 13.5865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.1870 | 86.8093 | 807.6786 | -176.0171 | 345.7029 | -706.1167 |
Report data
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