GENERAL INFO

Title: ch3cooch3-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35200
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6IO2
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: -279.996142720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4678 -1.8713 -10.3627 12.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5138 -69.0462 -104.3947 -2.0891 -14.9246 6.5689

JOB |

Energies

Energy Value Units
SCF Done: -279.996142720 Eh
Zero-point correction 0.085898 Eh
Thermal correction to Energy 0.094516 Eh
Thermal correction to Enthalpy 0.095460 Eh
Thermal correction to Gibbs Free Energy 0.048582 Eh
Sum of electronic and zero-point Energies -279.910245 Eh
Sum of electronic and thermal Energies -279.901627 Eh
Sum of electronic and thermal Enthalpies -279.900683 Eh
Sum of electronic and thermal Free Energies -279.947560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4678 -1.8713 -10.3627 12.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5138 -69.0462 -104.3947 -2.0891 -14.9246 6.5689

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