GENERAL INFO
| Title: | /SinglePoint TS3_Iso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65864 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C17H23N2O3Pd |
| 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: | -1124.55739854 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.5573985 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5807 | 3.1693 | -0.8191 | 4.8515 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.0217 | -106.5959 | -137.9960 | 0.1903 | -4.8679 | 3.2835 |
Report data
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