GENERAL INFO

Title: ch3cooch3-i-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35114
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -280.010559682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4188 -1.8100 -11.5068 12.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5258 -68.6154 -105.0504 1.5705 -14.7774 6.5601

JOB |

Energies

Energy Value Units
SCF Done: -280.010559682 Eh
Zero-point correction 0.085965 Eh
Thermal correction to Energy 0.094571 Eh
Thermal correction to Enthalpy 0.095515 Eh
Thermal correction to Gibbs Free Energy 0.048291 Eh
Sum of electronic and zero-point Energies -279.924594 Eh
Sum of electronic and thermal Energies -279.915989 Eh
Sum of electronic and thermal Enthalpies -279.915045 Eh
Sum of electronic and thermal Free Energies -279.962268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4188 -1.8100 -11.5068 12.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5258 -68.6154 -105.0504 1.5705 -14.7774 6.5601

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