GENERAL INFO
| Title: | /SinglePoint TS2_Iso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65865 |
| 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: | -1124.54994675 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.5499468 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2106 | -2.4550 | 1.1961 | 5.0187 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.2917 | -106.3140 | -139.8326 | 2.1474 | -0.0932 | 0.6900 |
Report data
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