GENERAL INFO
| Title: | /SinglePoint [(NHC1)Pd(CH3CO2)]+ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65894 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C19H27N2O5Pd |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1353.81889845 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1353.8188984 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3125 | 5.2648 | -0.4787 | 5.2958 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.4430 | -125.9439 | -158.8094 | 0.0037 | 0.8015 | -1.0599 |
Report data
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