GENERAL INFO

Title: TS_II
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/598
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 TS
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: -970.469264016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9322 -9.5867 -0.7022 13.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5202 -93.2333 -81.7316 2.6483 -6.6111 -3.8802

JOB |

Energies

Energy Value Units
SCF Done: -970.469264016 Eh
Zero-point correction 0.113897 Eh
Thermal correction to Energy 0.125337 Eh
Thermal correction to Enthalpy 0.126281 Eh
Thermal correction to Gibbs Free Energy 0.075877 Eh
Sum of electronic and zero-point Energies -970.355367 Eh
Sum of electronic and thermal Energies -970.343927 Eh
Sum of electronic and thermal Enthalpies -970.342983 Eh
Sum of electronic and thermal Free Energies -970.393387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0278 12.0943 0.2767 13.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4370 -90.6279 -80.7582 -0.4431 2.5773 3.2998

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