GENERAL INFO

Title: ts2_b2_alk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21539
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: -3037.87713815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5474 2.2341 -2.9531 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5677 -89.8254 -93.6495 4.8415 -8.3143 1.1925

JOB |

Energies

Energy Value Units
SCF Done: -3037.87713815 Eh
Zero-point correction 0.182826 Eh
Thermal correction to Energy 0.193976 Eh
Thermal correction to Enthalpy 0.194921 Eh
Thermal correction to Gibbs Free Energy 0.145113 Eh
Sum of electronic and zero-point Energies -3037.694312 Eh
Sum of electronic and thermal Energies -3037.683162 Eh
Sum of electronic and thermal Enthalpies -3037.682217 Eh
Sum of electronic and thermal Free Energies -3037.732025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5474 2.2341 -2.9531 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5678 -89.8253 -93.6494 4.8415 -8.3143 1.1925

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