GENERAL INFO
| Title: | TS2_Ph_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/524 |
| 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 = 0.7660Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -32.5295 | 142.2332 | -275.4106 | 311.6720 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.6502 | 3936.9838 | 15547.8053 | -950.0975 | 1884.2962 | -8151.1185 |
Report data
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