GENERAL INFO

Title: /Catalytic_cycle_3 T_scis_strans_BromoCinn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19436
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C9H7BrO
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2995.76228275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1381 -2.0843 0.2460 2.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0502 -82.0898 -90.6231 1.5154 3.5858 1.9121

JOB |

Energies

Energy Value Units
SCF Done: -2995.76228275 Eh
Zero-point correction 0.133510 Eh
Thermal correction to Energy 0.143072 Eh
Thermal correction to Enthalpy 0.144016 Eh
Thermal correction to Gibbs Free Energy 0.096235 Eh
Sum of electronic and zero-point Energies -2995.628773 Eh
Sum of electronic and thermal Energies -2995.619211 Eh
Sum of electronic and thermal Enthalpies -2995.618267 Eh
Sum of electronic and thermal Free Energies -2995.666048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1381 -2.0843 0.2460 2.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0502 -82.0898 -90.6231 1.5154 3.5858 1.9121

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