GENERAL INFO
| Title: | /SinglePoint [Isomer_III+CH3CO2H]+ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65891 |
| 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: | -1353.80846460 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1353.8084646 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0567 | -1.8219 | -2.1323 | 4.1485 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.6347 | -113.7694 | -163.9724 | -6.3111 | 11.1106 | 2.3680 |
Report data
This HTML file
