GENERAL INFO

Title: /DCM/TS_DCM ch3br-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33267
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6BrS
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: -491.353342954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8872 2.8239 0.0000 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2568 -50.4688 -50.6796 -11.1846 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -491.353342954 Eh
Zero-point correction 0.073737 Eh
Thermal correction to Energy 0.081081 Eh
Thermal correction to Enthalpy 0.082025 Eh
Thermal correction to Gibbs Free Energy 0.039263 Eh
Sum of electronic and zero-point Energies -491.279606 Eh
Sum of electronic and thermal Energies -491.272262 Eh
Sum of electronic and thermal Enthalpies -491.271318 Eh
Sum of electronic and thermal Free Energies -491.314080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8872 2.8239 0.0000 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2568 -50.4688 -50.6796 -11.1846 -0.0000 -0.0000

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