GENERAL INFO
| Title: | P_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/553 |
| 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 = 0.7532Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -38.4663 | 140.1696 | -274.1220 | 310.2742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 29.8701 | 3847.9982 | 15392.5014 | -1116.1075 | 2216.6445 | -8007.2014 |
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