GENERAL INFO

Title: ch3i-co-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66959
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3IO
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

Full point group
Full point group C1 NOp 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: -164.617562374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4352 1.0785 0.0000 9.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2032 -39.7275 -39.2494 2.6131 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -164.617562374 Eh
Zero-point correction 0.042940 Eh
Thermal correction to Energy 0.048852 Eh
Thermal correction to Enthalpy 0.049796 Eh
Thermal correction to Gibbs Free Energy 0.011249 Eh
Sum of electronic and zero-point Energies -164.574622 Eh
Sum of electronic and thermal Energies -164.568711 Eh
Sum of electronic and thermal Enthalpies -164.567766 Eh
Sum of electronic and thermal Free Energies -164.606313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4352 1.0785 0.0000 9.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2032 -39.7275 -39.2494 2.6131 0.0001 -0.0003

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