GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33498
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4IO3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -315.803043139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4596 0.1750 2.4282 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9044 -65.6627 -54.7817 -7.8546 7.3284 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -315.803043139 Eh
Zero-point correction 0.061724 Eh
Thermal correction to Energy 0.069661 Eh
Thermal correction to Enthalpy 0.070605 Eh
Thermal correction to Gibbs Free Energy 0.025842 Eh
Sum of electronic and zero-point Energies -315.741319 Eh
Sum of electronic and thermal Energies -315.733382 Eh
Sum of electronic and thermal Enthalpies -315.732438 Eh
Sum of electronic and thermal Free Energies -315.777202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4596 0.1750 2.4282 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9044 -65.6627 -54.7817 -7.8546 7.3284 -0.1052

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