GENERAL INFO

Title: ch3nh3-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35173
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6ClN
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: -556.716425993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2597 0.9984 -1.7306 11.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1396 -26.7247 -27.1739 -0.2763 -1.7245 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -556.716425993 Eh
Zero-point correction 0.075073 Eh
Thermal correction to Energy 0.080691 Eh
Thermal correction to Enthalpy 0.081635 Eh
Thermal correction to Gibbs Free Energy 0.046920 Eh
Sum of electronic and zero-point Energies -556.641353 Eh
Sum of electronic and thermal Energies -556.635735 Eh
Sum of electronic and thermal Enthalpies -556.634791 Eh
Sum of electronic and thermal Free Energies -556.669506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2597 0.9984 -1.7306 11.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1396 -26.7247 -27.1739 -0.2763 -1.7245 -0.0026

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