GENERAL INFO
| Title: | TS2_B3LYP_PCM |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/564 |
| 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 = 0.7534Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -47.2746 | 151.8674 | -277.8368 | 320.1436 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 138.3080 | 4495.9802 | 15836.5385 | -1447.6713 | 2714.4311 | -8756.5154 |
Report data
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