GENERAL INFO

Title: /DCM/TS_DCM ch3br-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33282
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8BrO
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: -207.674051784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9678 -2.3655 0.6744 3.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5662 -51.1778 -47.6315 -7.3250 1.6440 0.9520

JOB |

Energies

Energy Value Units
SCF Done: -207.674051784 Eh
Zero-point correction 0.103472 Eh
Thermal correction to Energy 0.111348 Eh
Thermal correction to Enthalpy 0.112292 Eh
Thermal correction to Gibbs Free Energy 0.069096 Eh
Sum of electronic and zero-point Energies -207.570580 Eh
Sum of electronic and thermal Energies -207.562704 Eh
Sum of electronic and thermal Enthalpies -207.561760 Eh
Sum of electronic and thermal Free Energies -207.604956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9678 -2.3655 0.6744 3.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5662 -51.1778 -47.6315 -7.3250 1.6440 0.9520

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