GENERAL INFO
| Title: | /SinglePoint [Isomer_I+CH3CO2H]+ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65893 |
| 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: | -1353.82259823 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1353.8225982 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6454 | -1.5834 | -2.4219 | 3.9206 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.8607 | -142.7452 | -156.3111 | 7.9228 | -3.3748 | 6.2493 |
Report data
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