GENERAL INFO

Title: ch3cooh-br-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35131
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4BrO2
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: -242.458576100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 -1.6449 -11.4477 12.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7238 -57.5680 -94.6184 0.9374 -16.3414 7.5248

JOB |

Energies

Energy Value Units
SCF Done: -242.458576100 Eh
Zero-point correction 0.058920 Eh
Thermal correction to Energy 0.065693 Eh
Thermal correction to Enthalpy 0.066637 Eh
Thermal correction to Gibbs Free Energy 0.026027 Eh
Sum of electronic and zero-point Energies -242.399656 Eh
Sum of electronic and thermal Energies -242.392883 Eh
Sum of electronic and thermal Enthalpies -242.391939 Eh
Sum of electronic and thermal Free Energies -242.432549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8545 -1.6449 -11.4477 12.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7238 -57.5680 -94.6184 0.9374 -16.3414 7.5248

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