GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33340
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12BrN
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: 0 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: -227.622401061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4375 0.0694 -3.1185 10.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6365 -49.2274 -53.7574 0.3024 -11.9706 0.1114

JOB |

Energies

Energy Value Units
SCF Done: -227.622401061 Eh
Zero-point correction 0.159666 Eh
Thermal correction to Energy 0.168838 Eh
Thermal correction to Enthalpy 0.169782 Eh
Thermal correction to Gibbs Free Energy 0.124581 Eh
Sum of electronic and zero-point Energies -227.462735 Eh
Sum of electronic and thermal Energies -227.453563 Eh
Sum of electronic and thermal Enthalpies -227.452619 Eh
Sum of electronic and thermal Free Energies -227.497820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4375 0.0694 -3.1185 10.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6365 -49.2274 -53.7574 0.3024 -11.9706 0.1114

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