GENERAL INFO
| Title: | /SinglePoint TS4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65882 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Sharma, Akhilesh Kumar |
| Formula: | C19H27N2O5Pd |
| 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: | -1353.77105056 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1353.7710506 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0968 | -3.8461 | 2.2744 | 4.9358 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.8644 | -142.5433 | -154.0104 | -8.5970 | 3.4198 | -1.8269 |
Report data
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