GENERAL INFO

Title: ch3cooh-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35227
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4IO2
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -240.663980476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1121 -0.9173 -9.9426 10.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6442 -57.5863 -98.5663 4.6146 -11.1885 10.0301

JOB |

Energies

Energy Value Units
SCF Done: -240.663980476 Eh
Zero-point correction 0.058169 Eh
Thermal correction to Energy 0.065170 Eh
Thermal correction to Enthalpy 0.066114 Eh
Thermal correction to Gibbs Free Energy 0.023990 Eh
Sum of electronic and zero-point Energies -240.605811 Eh
Sum of electronic and thermal Energies -240.598810 Eh
Sum of electronic and thermal Enthalpies -240.597866 Eh
Sum of electronic and thermal Free Energies -240.639990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1121 -0.9173 -9.9426 10.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6442 -57.5863 -98.5663 4.6146 -11.1885 10.0301

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