GENERAL INFO
| Title: | T_Cl_B3LYP_PCM |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/543 |
| 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 = 0.7568Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.3143 | 28.3135 | -9.9723 | 30.6752 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -409.2384 | 1233.7233 | 844.3176 | -28.1310 | -298.1141 | -1868.0926 |
Report data
This HTML file
