GENERAL INFO

Title: /DCM/TS_DCM ch3nh2-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33509
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5IN
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: -107.343268026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7607 -2.0210 2.5869 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9022 -40.1682 -40.8406 8.4952 -8.0315 2.4693

JOB |

Energies

Energy Value Units
SCF Done: -107.343268026 Eh
Zero-point correction 0.056469 Eh
Thermal correction to Energy 0.063122 Eh
Thermal correction to Enthalpy 0.064066 Eh
Thermal correction to Gibbs Free Energy 0.024829 Eh
Sum of electronic and zero-point Energies -107.286799 Eh
Sum of electronic and thermal Energies -107.280146 Eh
Sum of electronic and thermal Enthalpies -107.279202 Eh
Sum of electronic and thermal Free Energies -107.318439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7607 -2.0210 2.5869 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9022 -40.1682 -40.8406 8.4952 -8.0315 2.4693

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