GENERAL INFO
| Title: | TS2_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/510 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7526Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -42.3568 | 144.0078 | -277.5387 | 315.5314 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 72.2292 | 4057.0305 | 15791.6890 | -1259.7065 | 2435.5078 | -8304.1397 |
Report data
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