GENERAL INFO
| Title: | T_Ph_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/504 |
| 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 |
|---|---|---|---|
| -35.5713 | 143.2877 | -275.1462 | 312.2532 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.4378 | 3994.1874 | 15527.8830 | -1054.2154 | 2044.8467 | -8202.8100 |
Report data
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