GENERAL INFO

Title: ch3br-co-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67104
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrO
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

Full point group
Full point group C1 NOp 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: -166.397471729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0433 0.9658 -0.0000 10.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6561 -34.3243 -33.9950 -1.6537 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -166.397471729 Eh
Zero-point correction 0.043147 Eh
Thermal correction to Energy 0.049092 Eh
Thermal correction to Enthalpy 0.050036 Eh
Thermal correction to Gibbs Free Energy 0.012015 Eh
Sum of electronic and zero-point Energies -166.354325 Eh
Sum of electronic and thermal Energies -166.348379 Eh
Sum of electronic and thermal Enthalpies -166.347435 Eh
Sum of electronic and thermal Free Energies -166.385456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0433 0.9658 -0.0000 10.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6561 -34.3243 -33.9950 -1.6537 -0.0000 -0.0001

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