GENERAL INFO

Title: ch3i-nacl-ts_6311+Gd_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35248
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3ClINa
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -673.927807327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6714 -3.1284 3.9437 18.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.1467 -50.1935 -46.6469 -28.1554 25.2281 -0.5590

JOB |

Energies

Energy Value Units
SCF Done: -673.927807327 Eh
Zero-point correction 0.037430 Eh
Thermal correction to Energy 0.044484 Eh
Thermal correction to Enthalpy 0.045428 Eh
Thermal correction to Gibbs Free Energy 0.001919 Eh
Sum of electronic and zero-point Energies -673.890377 Eh
Sum of electronic and thermal Energies -673.883323 Eh
Sum of electronic and thermal Enthalpies -673.882379 Eh
Sum of electronic and thermal Free Energies -673.925888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6714 -3.1284 3.9437 18.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.1467 -50.1935 -46.6469 -28.1554 25.2281 -0.5590

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