GENERAL INFO

Title: /DCM/TS_DCM ch3nh2-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33501
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5FN
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: -195.811495686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8210 -2.0067 2.1655 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4963 -23.2969 -23.0913 7.3531 -5.9349 2.5275

JOB |

Energies

Energy Value Units
SCF Done: -195.811495686 Eh
Zero-point correction 0.059608 Eh
Thermal correction to Energy 0.065060 Eh
Thermal correction to Enthalpy 0.066004 Eh
Thermal correction to Gibbs Free Energy 0.032656 Eh
Sum of electronic and zero-point Energies -195.751888 Eh
Sum of electronic and thermal Energies -195.746436 Eh
Sum of electronic and thermal Enthalpies -195.745492 Eh
Sum of electronic and thermal Free Energies -195.778839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8210 -2.0067 2.1655 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4963 -23.2969 -23.0913 7.3531 -5.9349 2.5275

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