GENERAL INFO
| Title: | TS2_Cl_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/509 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7554Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.5620 | 21.0975 | -5.4774 | 22.7632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -418.9775 | 837.9754 | 317.9142 | 42.1062 | -333.7491 | -1334.3977 |
Report data
This HTML file
