GENERAL INFO
| Title: | TS1_Cl_B3LYP_PCM |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/565 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 1.4103Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2594 | 5.5457 | -11.2753 | 12.9812 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -291.7465 | 5.0614 | 989.7995 | -117.9782 | 222.1434 | -637.3200 |
Report data
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