GENERAL INFO
| Title: | TS2_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/549 |
| 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 = 0.7529Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -43.1070 | 143.3915 | -277.6405 | 315.4419 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 81.3691 | 4019.4108 | 15800.2486 | -1276.7778 | 2476.7285 | -8272.6779 |
Report data
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