GENERAL INFO
| Title: | /Isomer_III_Conformers/Single_points Isomer_III_c1_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65856 |
| 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: | -1124.57836024 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1124.5783602 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.4922 | 2.9260 | 0.1662 | 5.3637 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.0321 | -106.4033 | -145.8929 | -3.0276 | -7.3004 | 1.9146 |
Report data
This HTML file
