GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33497
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4BrO3
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: -317.588635598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0725 0.3221 2.3891 3.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3716 -59.8479 -49.4475 -7.1053 7.1521 -0.2936

JOB |

Energies

Energy Value Units
SCF Done: -317.588635598 Eh
Zero-point correction 0.062251 Eh
Thermal correction to Energy 0.070043 Eh
Thermal correction to Enthalpy 0.070987 Eh
Thermal correction to Gibbs Free Energy 0.027225 Eh
Sum of electronic and zero-point Energies -317.526384 Eh
Sum of electronic and thermal Energies -317.518592 Eh
Sum of electronic and thermal Enthalpies -317.517648 Eh
Sum of electronic and thermal Free Energies -317.561411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0725 0.3221 2.3891 3.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3716 -59.8479 -49.4475 -7.1053 7.1521 -0.2936

Report data Creative Commons License
This HTML file Creative Commons License