GENERAL INFO
| Title: | TS1_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/551 |
| 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 = 1.5035Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -37.2417 | 139.7868 | -273.7837 | 309.6527 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 11.2634 | 3825.0006 | 15353.8200 | -1083.0790 | 2142.3827 | -7975.4208 |
Report data
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