GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3_sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32959
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3S
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: -776.639772840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3285 -0.1706 0.0405 13.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6141 -50.6552 -50.6699 -0.1010 -0.0500 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -776.639772840 Eh
Zero-point correction 0.058244 Eh
Thermal correction to Energy 0.067129 Eh
Thermal correction to Enthalpy 0.068073 Eh
Thermal correction to Gibbs Free Energy 0.020892 Eh
Sum of electronic and zero-point Energies -776.581529 Eh
Sum of electronic and thermal Energies -776.572644 Eh
Sum of electronic and thermal Enthalpies -776.571700 Eh
Sum of electronic and thermal Free Energies -776.618881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3285 -0.1706 0.0405 13.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6141 -50.6552 -50.6699 -0.1010 -0.0500 -0.0041

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