GENERAL INFO
| Title: | T_B3LYP_PCM |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/557 |
| 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 = 0.7524Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -38.0457 | 146.5185 | -275.0134 | 313.9228 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 5.1537 | 4197.7679 | 15512.9854 | -1154.2429 | 2193.8663 | -8384.0918 |
Report data
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