GENERAL INFO
| Title: | S_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/518 |
| 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 = 0.7524Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -42.9179 | 144.4613 | -277.5853 | 315.8553 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 114.9623 | 4092.6030 | 15797.7450 | -1272.6855 | 2455.8599 | -8337.7472 |
Report data
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