GENERAL INFO
| Title: | /SinglePoint TS1d_Iso |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65868 |
| 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: | -1124.50068290 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.5006829 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5628 | 0.4804 | 1.2111 | 4.7452 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.2185 | -123.1504 | -130.6184 | 0.3871 | -2.4981 | 4.0962 |
Report data
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