GENERAL INFO

Title: /Water/TS_water ch3hcooo-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33426
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4BrO3
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: -317.602465031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8896 0.1011 3.1777 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2109 -58.0647 -49.7950 -6.6638 9.5333 -1.7173

JOB |

Energies

Energy Value Units
SCF Done: -317.602465031 Eh
Zero-point correction 0.062253 Eh
Thermal correction to Energy 0.070054 Eh
Thermal correction to Enthalpy 0.070998 Eh
Thermal correction to Gibbs Free Energy 0.026975 Eh
Sum of electronic and zero-point Energies -317.540212 Eh
Sum of electronic and thermal Energies -317.532411 Eh
Sum of electronic and thermal Enthalpies -317.531467 Eh
Sum of electronic and thermal Free Energies -317.575490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8896 0.1011 3.1777 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2109 -58.0647 -49.7950 -6.6639 9.5332 -1.7173

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