GENERAL INFO
| Title: | T_Ph_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/519 |
| 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 = 0.7521Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -38.1944 | 142.7563 | -275.1552 | 312.3277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 42.6221 | 3969.7097 | 15529.5941 | -1138.9389 | 2181.9403 | -8164.9590 |
Report data
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