GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32845
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6ClO
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: -615.397692859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4507 -2.1997 -0.0436 7.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2967 -41.1037 -37.3461 -7.5919 -0.0400 -0.0307

JOB |

Energies

Energy Value Units
SCF Done: -615.397692859 Eh
Zero-point correction 0.075156 Eh
Thermal correction to Energy 0.082665 Eh
Thermal correction to Enthalpy 0.083609 Eh
Thermal correction to Gibbs Free Energy 0.041957 Eh
Sum of electronic and zero-point Energies -615.322537 Eh
Sum of electronic and thermal Energies -615.315028 Eh
Sum of electronic and thermal Enthalpies -615.314084 Eh
Sum of electronic and thermal Free Energies -615.355736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4507 -2.1997 -0.0436 7.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2967 -41.1037 -37.3461 -7.5919 -0.0400 -0.0307

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