GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32846
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3ClI
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

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: -511.726742322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7925 -0.0017 0.0032 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8604 -46.3472 -46.3483 0.0036 -0.0082 0.0001

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Energies

Energy Value Units
SCF Done: -511.726742322 Eh
Zero-point correction 0.038081 Eh
Thermal correction to Energy 0.043610 Eh
Thermal correction to Enthalpy 0.044554 Eh
Thermal correction to Gibbs Free Energy 0.005176 Eh
Sum of electronic and zero-point Energies -511.688661 Eh
Sum of electronic and thermal Energies -511.683132 Eh
Sum of electronic and thermal Enthalpies -511.682188 Eh
Sum of electronic and thermal Free Energies -511.721566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7925 -0.0017 0.0032 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8604 -46.3472 -46.3483 0.0036 -0.0082 0.0001

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