GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33176
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FS
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: -578.049640569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6363 1.4369 0.0220 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7069 -39.6802 -39.5336 1.5357 -0.1137 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -578.049640569 Eh
Zero-point correction 0.076446 Eh
Thermal correction to Energy 0.084375 Eh
Thermal correction to Enthalpy 0.085319 Eh
Thermal correction to Gibbs Free Energy 0.041696 Eh
Sum of electronic and zero-point Energies -577.973194 Eh
Sum of electronic and thermal Energies -577.965266 Eh
Sum of electronic and thermal Enthalpies -577.964321 Eh
Sum of electronic and thermal Free Energies -578.007945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6363 1.4369 0.0220 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7069 -39.6802 -39.5336 1.5357 -0.1137 0.0040

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