GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33009
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3S
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: -815.897487317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7196 2.1558 0.3846 10.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7706 -54.5624 -56.2824 -6.2456 -0.5065 0.3039

JOB |

Energies

Energy Value Units
SCF Done: -815.897487317 Eh
Zero-point correction 0.085303 Eh
Thermal correction to Energy 0.096081 Eh
Thermal correction to Enthalpy 0.097025 Eh
Thermal correction to Gibbs Free Energy 0.044742 Eh
Sum of electronic and zero-point Energies -815.812185 Eh
Sum of electronic and thermal Energies -815.801406 Eh
Sum of electronic and thermal Enthalpies -815.800462 Eh
Sum of electronic and thermal Free Energies -815.852745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7196 2.1558 0.3846 10.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7706 -54.5624 -56.2824 -6.2455 -0.5065 0.3039

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