GENERAL INFO

Title: ch3cooh-i-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35140
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4IO2
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: -240.678243606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6296 -1.8920 -11.0747 12.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4272 -62.5687 -101.1281 0.8172 -15.2395 7.2663

JOB |

Energies

Energy Value Units
SCF Done: -240.678243606 Eh
Zero-point correction 0.058387 Eh
Thermal correction to Energy 0.065304 Eh
Thermal correction to Enthalpy 0.066248 Eh
Thermal correction to Gibbs Free Energy 0.024557 Eh
Sum of electronic and zero-point Energies -240.619857 Eh
Sum of electronic and thermal Energies -240.612940 Eh
Sum of electronic and thermal Enthalpies -240.611995 Eh
Sum of electronic and thermal Free Energies -240.653687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6296 -1.8920 -11.0747 12.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4272 -62.5687 -101.1281 0.8172 -15.2395 7.2663

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