GENERAL INFO
| Title: | pd-aco-gly |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/40368 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C4H5NO3Pd |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -563.599967099 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -563.5999671 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.3372 | -0.6207 | 0.7760 | 6.4146 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.6857 | -53.6970 | -63.8102 | 12.9142 | 1.0359 | -0.4915 |
Report data
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