GENERAL INFO
| Title: | /Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cp_110 II_H_Cp_110 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23692 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García, Cristina |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7757 | -6.8269 | -3.2236 | 7.7557 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.9975 | -96.8137 | -110.4634 | 1.2687 | 1.4559 | -6.4370 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7756 | -6.8269 | -3.2236 | 7.7557 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.9975 | -96.8137 | -110.4634 | 1.2687 | 1.4559 | -6.4370 |
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