GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32873
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6IO
Calculation type: Geometry optimization Minimum
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: -166.556703029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5749 -0.8072 2.3192 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4228 -46.7031 -49.3263 1.7566 6.4273 -0.9667

JOB |

Energies

Energy Value Units
SCF Done: -166.556703029 Eh
Zero-point correction 0.073635 Eh
Thermal correction to Energy 0.081548 Eh
Thermal correction to Enthalpy 0.082493 Eh
Thermal correction to Gibbs Free Energy 0.037488 Eh
Sum of electronic and zero-point Energies -166.483068 Eh
Sum of electronic and thermal Energies -166.475155 Eh
Sum of electronic and thermal Enthalpies -166.474210 Eh
Sum of electronic and thermal Free Energies -166.519215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5749 -0.8072 2.3192 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4228 -46.7031 -49.3263 1.7566 6.4273 -0.9667

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