GENERAL INFO

Title: PdII_Cl_H_OOH_RO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/595
Program: Gaussian 09 EM64L-G09RevA.02
Author: Jover Modrego, Jesús
Formula: C 4 H 8 Cl 1 O 3 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: -970.492750935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4041 8.4529 -1.7831 10.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1726 -89.0451 -82.8742 -3.2594 2.8565 -2.4731

JOB |

Energies

Energy Value Units
SCF Done: -970.492750935 Eh
Zero-point correction 0.113437 Eh
Thermal correction to Energy 0.126122 Eh
Thermal correction to Enthalpy 0.127066 Eh
Thermal correction to Gibbs Free Energy 0.073060 Eh
Sum of electronic and zero-point Energies -970.379314 Eh
Sum of electronic and thermal Energies -970.366629 Eh
Sum of electronic and thermal Enthalpies -970.365685 Eh
Sum of electronic and thermal Free Energies -970.419691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1099 5.8557 3.6407 11.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0397 -90.9751 -89.9369 -13.8490 -3.0908 0.4398

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