GENERAL INFO
| Title: | P_Cl_B3LYP_BS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/541 |
| 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 = 0.7533Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2319 | 10.4362 | -7.4893 | 12.9043 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -355.7576 | 257.7202 | 543.8727 | -34.3892 | -37.3036 | -802.5472 |
Report data
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