GENERAL INFO
| Title: | /SinglePoint TS1_Iso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65869 |
| 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: | -1124.50125250 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.5012525 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8501 | -0.5175 | 1.5831 | 3.3011 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.4760 | -114.4368 | -137.0319 | -6.8475 | -0.0827 | -2.3075 |
Report data
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