GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32847
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3ClF
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: -600.173304256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1713 0.0435 0.0006 13.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4529 -27.5683 -27.5665 0.0637 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -600.173304256 Eh
Zero-point correction 0.038498 Eh
Thermal correction to Energy 0.043719 Eh
Thermal correction to Enthalpy 0.044663 Eh
Thermal correction to Gibbs Free Energy 0.009457 Eh
Sum of electronic and zero-point Energies -600.134806 Eh
Sum of electronic and thermal Energies -600.129585 Eh
Sum of electronic and thermal Enthalpies -600.128641 Eh
Sum of electronic and thermal Free Energies -600.163847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1713 0.0435 0.0006 13.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4529 -27.5683 -27.5665 0.0637 0.0009 0.0001

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