GENERAL INFO
| Title: | P_Cl_B3LYP_PCM |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/544 |
| 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 = 0.7531Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1771 | 17.1664 | -13.0337 | 21.6634 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -360.5239 | 655.5528 | 1187.1114 | -53.1316 | -59.6467 | -1334.7999 |
Report data
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