GENERAL INFO
| Title: | /SinglePoint Isomer_IV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65874 |
| 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: | -1124.57714584 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.5771458 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7438 | 3.5761 | 0.5726 | 4.5437 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.6801 | -116.6552 | -135.3598 | 5.7713 | -2.8619 | 1.8327 |
Report data
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