GENERAL INFO

Title: PdII_Cl_H_OH_OR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/587
Program: Gaussian 09 EM64L-G09RevA.02
Author: Jover Modrego, Jesús
Formula: C 4 H 8 Cl 1 O 2 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -895.421179179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 7.5486 -2.3342 8.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0713 -85.7410 -78.6047 -3.0418 1.7114 -5.1873

JOB |

Energies

Energy Value Units
SCF Done: -895.421179179 Eh
Zero-point correction 0.110409 Eh
Thermal correction to Energy 0.121865 Eh
Thermal correction to Enthalpy 0.122810 Eh
Thermal correction to Gibbs Free Energy 0.072011 Eh
Sum of electronic and zero-point Energies -895.310771 Eh
Sum of electronic and thermal Energies -895.299314 Eh
Sum of electronic and thermal Enthalpies -895.298369 Eh
Sum of electronic and thermal Free Energies -895.349168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4784 6.2718 3.6331 9.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0552 -85.7557 -86.2139 -12.1932 -3.6189 3.5169

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