GENERAL INFO

Title: /DCM/TS_DCM ch3i-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33195
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrI
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

Full point group
Full point group C1 NOp 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: -64.6477079613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4076 0.0042 -0.0008 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9069 -49.5450 -49.5463 0.0043 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -64.6477079613 Eh
Zero-point correction 0.036217 Eh
Thermal correction to Energy 0.041236 Eh
Thermal correction to Enthalpy 0.042180 Eh
Thermal correction to Gibbs Free Energy 0.004907 Eh
Sum of electronic and zero-point Energies -64.611491 Eh
Sum of electronic and thermal Energies -64.606472 Eh
Sum of electronic and thermal Enthalpies -64.605528 Eh
Sum of electronic and thermal Free Energies -64.642801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4076 0.0042 -0.0008 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9069 -49.5450 -49.5463 0.0043 0.0004 -0.0001

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