GENERAL INFO
| Title: | /SinglePoint TS1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65885 |
| 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: | -1353.77412177 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1353.7741218 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8585 | -4.3103 | 1.9705 | 5.0907 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.8280 | -138.0544 | -154.2248 | -11.4091 | 2.0549 | -0.7476 |
Report data
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