GENERAL INFO

Title: PdII_Cl_OH_OR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/589
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: -895.419878844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3091 8.5527 0.9958 9.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3916 -88.2962 -74.0005 9.0764 3.7950 -4.3920

JOB |

Energies

Energy Value Units
SCF Done: -895.419878844 Eh
Zero-point correction 0.114452 Eh
Thermal correction to Energy 0.125134 Eh
Thermal correction to Enthalpy 0.126079 Eh
Thermal correction to Gibbs Free Energy 0.077849 Eh
Sum of electronic and zero-point Energies -895.305426 Eh
Sum of electronic and thermal Energies -895.294744 Eh
Sum of electronic and thermal Enthalpies -895.293800 Eh
Sum of electronic and thermal Free Energies -895.342030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6362 8.6823 1.4696 10.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5643 -91.4636 -74.0079 6.9036 2.9761 -5.7212

Report data Creative Commons License
This HTML file Creative Commons License