GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33322
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrO2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -204.195970933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 -1.8261 1.4541 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0304 -40.3154 -38.9829 9.6161 -1.7332 -2.4302

JOB |

Energies

Energy Value Units
SCF Done: -204.195970933 Eh
Zero-point correction 0.051430 Eh
Thermal correction to Energy 0.058085 Eh
Thermal correction to Enthalpy 0.059029 Eh
Thermal correction to Gibbs Free Energy 0.019378 Eh
Sum of electronic and zero-point Energies -204.144541 Eh
Sum of electronic and thermal Energies -204.137886 Eh
Sum of electronic and thermal Enthalpies -204.136942 Eh
Sum of electronic and thermal Free Energies -204.176593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 -1.8261 1.4541 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0304 -40.3154 -38.9829 9.6161 -1.7332 -2.4302

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