GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33337
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5INO
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: -220.760497343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0570 -0.8547 -6.3338 6.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0843 -56.3307 -61.8448 8.9767 9.8276 -8.6889

JOB |

Energies

Energy Value Units
SCF Done: -220.760497343 Eh
Zero-point correction 0.069796 Eh
Thermal correction to Energy 0.077038 Eh
Thermal correction to Enthalpy 0.077982 Eh
Thermal correction to Gibbs Free Energy 0.035397 Eh
Sum of electronic and zero-point Energies -220.690701 Eh
Sum of electronic and thermal Energies -220.683460 Eh
Sum of electronic and thermal Enthalpies -220.682515 Eh
Sum of electronic and thermal Free Energies -220.725100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0570 -0.8547 -6.3338 6.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0843 -56.3307 -61.8448 8.9767 9.8276 -8.6889

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