GENERAL INFO

Title: TS_IV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/594
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: -970.466717438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 9.1606 0.7687 9.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9507 -92.6459 -86.6129 -1.3265 -18.5502 4.2596

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Energies

Energy Value Units
SCF Done: -970.466717438 Eh
Zero-point correction 0.110638 Eh
Thermal correction to Energy 0.123839 Eh
Thermal correction to Enthalpy 0.124783 Eh
Thermal correction to Gibbs Free Energy 0.069015 Eh
Sum of electronic and zero-point Energies -970.356080 Eh
Sum of electronic and thermal Energies -970.342879 Eh
Sum of electronic and thermal Enthalpies -970.341934 Eh
Sum of electronic and thermal Free Energies -970.397702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0504 3.1585 5.3673 8.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0931 -97.1542 -77.0921 21.1592 -5.6580 -2.9221

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