GENERAL INFO
| Title: | T_wB97XD |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/514 |
| 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 = 0.7523Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -37.9467 | 141.6725 | -275.4581 | 312.0709 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 18.0354 | 3925.4701 | 15553.6662 | -1115.9374 | 2197.4942 | -8124.1671 |
Report data
This HTML file
