GENERAL INFO

Title: ts_conc_to_b_hemicarb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21551
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: -3226.42629714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 -6.6610 -0.9557 6.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3071 -111.7013 -93.9847 -9.3105 -2.9550 -8.2389

JOB |

Energies

Energy Value Units
SCF Done: -3226.42629714 Eh
Zero-point correction 0.196122 Eh
Thermal correction to Energy 0.211255 Eh
Thermal correction to Enthalpy 0.212199 Eh
Thermal correction to Gibbs Free Energy 0.151694 Eh
Sum of electronic and zero-point Energies -3226.230175 Eh
Sum of electronic and thermal Energies -3226.215043 Eh
Sum of electronic and thermal Enthalpies -3226.214098 Eh
Sum of electronic and thermal Free Energies -3226.274603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 -6.6610 -0.9557 6.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3070 -111.7014 -93.9848 -9.3105 -2.9549 -8.2390

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