GENERAL INFO
| Title: | S_Cl_B3LYP_PCM |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/559 |
| 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 = 0.7526Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -14.1702 | 10.4798 | 7.3159 | 19.0825 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.9290 | 327.6050 | -1081.4569 | -476.6883 | 762.6475 | -370.7338 |
Report data
This HTML file
