GENERAL INFO

Title: ch3nh3-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35170
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6BrN
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: -109.664401509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3826 0.0659 -3.3961 11.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0213 -30.1892 -34.9854 0.2894 -12.6448 0.1059

JOB |

Energies

Energy Value Units
SCF Done: -109.664401509 Eh
Zero-point correction 0.074672 Eh
Thermal correction to Energy 0.080420 Eh
Thermal correction to Enthalpy 0.081364 Eh
Thermal correction to Gibbs Free Energy 0.045277 Eh
Sum of electronic and zero-point Energies -109.589729 Eh
Sum of electronic and thermal Energies -109.583981 Eh
Sum of electronic and thermal Enthalpies -109.583037 Eh
Sum of electronic and thermal Free Energies -109.619124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3826 0.0659 -3.3961 11.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0213 -30.1892 -34.9854 0.2894 -12.6448 0.1059

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