GENERAL INFO

Title: ch3cooh-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35218
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4BrO2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -242.448414666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8265 -1.5153 -10.3315 11.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8291 -56.9258 -92.2758 1.0953 -14.8672 7.8431

JOB |

Energies

Energy Value Units
SCF Done: -242.448414666 Eh
Zero-point correction 0.058666 Eh
Thermal correction to Energy 0.065584 Eh
Thermal correction to Enthalpy 0.066528 Eh
Thermal correction to Gibbs Free Energy 0.025034 Eh
Sum of electronic and zero-point Energies -242.389748 Eh
Sum of electronic and thermal Energies -242.382831 Eh
Sum of electronic and thermal Enthalpies -242.381886 Eh
Sum of electronic and thermal Free Energies -242.423381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8265 -1.5153 -10.3315 11.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8291 -56.9258 -92.2758 1.0953 -14.8672 7.8431

Report data Creative Commons License
This HTML file Creative Commons License