GENERAL INFO
| Title: | TS2_Ph_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/508 |
| 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 = 0.7608Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -33.5417 | 142.8089 | -275.5178 | 312.1369 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.8868 | 3966.3564 | 15552.8571 | -992.7767 | 1948.2833 | -8189.2347 |
Report data
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