GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33187
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: -600.195299002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5805 0.0085 0.0079 7.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5547 -29.0743 -29.0745 0.0116 0.0126 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -600.195299002 Eh
Zero-point correction 0.039477 Eh
Thermal correction to Energy 0.044812 Eh
Thermal correction to Enthalpy 0.045757 Eh
Thermal correction to Gibbs Free Energy 0.009644 Eh
Sum of electronic and zero-point Energies -600.155822 Eh
Sum of electronic and thermal Energies -600.150487 Eh
Sum of electronic and thermal Enthalpies -600.149542 Eh
Sum of electronic and thermal Free Energies -600.185655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5805 0.0085 0.0079 7.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5547 -29.0743 -29.0745 0.0116 0.0126 0.0003

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