GENERAL INFO

Title: conc_ts_to_b2hemicarb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21540
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: -3226.42651216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4733 4.1932 -0.9357 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4842 -109.7862 -103.3802 -5.2245 1.7367 -1.2453

JOB |

Energies

Energy Value Units
SCF Done: -3226.42651216 Eh
Zero-point correction 0.195686 Eh
Thermal correction to Energy 0.211012 Eh
Thermal correction to Enthalpy 0.211956 Eh
Thermal correction to Gibbs Free Energy 0.150480 Eh
Sum of electronic and zero-point Energies -3226.230827 Eh
Sum of electronic and thermal Energies -3226.215501 Eh
Sum of electronic and thermal Enthalpies -3226.214556 Eh
Sum of electronic and thermal Free Energies -3226.276032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4733 4.1932 -0.9357 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4844 -109.7862 -103.3802 -5.2246 1.7367 -1.2454

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