GENERAL INFO

Title: ts_b2_cycl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C9H12BrO4
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: -3226.43484388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3624 5.1864 3.8800 6.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3624 -110.9982 -103.9605 15.5208 5.5354 0.3483

JOB |

Energies

Energy Value Units
SCF Done: -3226.43484388 Eh
Zero-point correction 0.199263 Eh
Thermal correction to Energy 0.212830 Eh
Thermal correction to Enthalpy 0.213774 Eh
Thermal correction to Gibbs Free Energy 0.157885 Eh
Sum of electronic and zero-point Energies -3226.235581 Eh
Sum of electronic and thermal Energies -3226.222014 Eh
Sum of electronic and thermal Enthalpies -3226.221070 Eh
Sum of electronic and thermal Free Energies -3226.276959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3624 5.1864 3.8800 6.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3624 -110.9982 -103.9605 15.5207 5.5354 0.3483

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