GENERAL INFO

Title: ts_to_a_alk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C8H12BrO2
Calculation type: Geometry optimization TS
Method(s): RB97D3 - Grimme-D3(BJ)
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -3037.88329665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4327 1.9497 -2.0014 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1917 -89.4704 -92.2522 -5.1246 6.7880 2.3915

JOB |

Energies

Energy Value Units
SCF Done: -3037.88329665 Eh
Zero-point correction 0.183822 Eh
Thermal correction to Energy 0.194746 Eh
Thermal correction to Enthalpy 0.195690 Eh
Thermal correction to Gibbs Free Energy 0.146191 Eh
Sum of electronic and zero-point Energies -3037.699474 Eh
Sum of electronic and thermal Energies -3037.688550 Eh
Sum of electronic and thermal Enthalpies -3037.687606 Eh
Sum of electronic and thermal Free Energies -3037.737105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4327 1.9497 -2.0014 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1917 -89.4704 -92.2522 -5.1246 6.7880 2.3915

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