GENERAL INFO
| Title: | TS2_Ph_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/547 |
| 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 = 0.7645Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -33.6479 | 142.1046 | -276.0161 | 312.2671 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.3607 | 3926.2157 | 15610.5080 | -989.1491 | 1954.1236 | -8163.9208 |
Report data
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