GENERAL INFO

Title: ch3nch-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67102
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4BrN
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: 0 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: -146.511336787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0862 0.0939 -0.0153 16.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2498 -36.0189 -36.0187 -0.2679 0.1350 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -146.511336787 Eh
Zero-point correction 0.054533 Eh
Thermal correction to Energy 0.060920 Eh
Thermal correction to Enthalpy 0.061864 Eh
Thermal correction to Gibbs Free Energy 0.022250 Eh
Sum of electronic and zero-point Energies -146.456803 Eh
Sum of electronic and thermal Energies -146.450417 Eh
Sum of electronic and thermal Enthalpies -146.449472 Eh
Sum of electronic and thermal Free Energies -146.489087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0862 0.0939 -0.0153 16.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2498 -36.0189 -36.0187 -0.2679 0.1350 0.0006

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