GENERAL INFO
| Title: | /SinglePoint TS6_Iso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65858 |
| 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: | -1124.48731255 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.4873125 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2153 | 5.6188 | 0.2526 | 6.4786 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.0569 | -104.0861 | -145.9825 | 3.2392 | -1.6473 | -0.5036 |
Report data
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