GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33336
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5BrNO
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: -222.546021773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8026 2.4931 -5.6383 6.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7667 -45.4846 -56.6166 6.9884 9.8279 -2.5007

JOB |

Energies

Energy Value Units
SCF Done: -222.546021773 Eh
Zero-point correction 0.070189 Eh
Thermal correction to Energy 0.077413 Eh
Thermal correction to Enthalpy 0.078357 Eh
Thermal correction to Gibbs Free Energy 0.036032 Eh
Sum of electronic and zero-point Energies -222.475833 Eh
Sum of electronic and thermal Energies -222.468609 Eh
Sum of electronic and thermal Enthalpies -222.467665 Eh
Sum of electronic and thermal Free Energies -222.509990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8026 2.4931 -5.6383 6.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7667 -45.4846 -56.6166 6.9884 9.8279 -2.5007

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