GENERAL INFO
| Title: | /SinglePoint TS6 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65879 |
| 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: | -1353.74568290 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1353.7456829 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5334 | -5.8754 | 0.2649 | 6.4038 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.7006 | -119.1351 | -163.7236 | 2.1342 | 0.6031 | 3.2582 |
Report data
This HTML file
