GENERAL INFO
| Title: | TS1_Cl_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/550 |
| 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 = 1.2088Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0188 | 3.0532 | -7.3199 | 7.9962 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -325.7768 | -146.6766 | 524.3890 | -43.6648 | 81.1994 | -384.3362 |
Report data
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