GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-sch2ch3_6311+Gdsp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33172
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8FS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -617.377263675 Eh
Zero-point correction 0.104882 Eh
Thermal correction to Energy 0.113238 Eh
Thermal correction to Enthalpy 0.114182 Eh
Thermal correction to Gibbs Free Energy 0.067217 Eh
Sum of electronic and zero-point Energies -617.272381 Eh
Sum of electronic and thermal Energies -617.264025 Eh
Sum of electronic and thermal Enthalpies -617.263081 Eh
Sum of electronic and thermal Free Energies -617.310047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 2.5517 -0.2313 2.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4952 -49.0740 -46.2220 1.8483 -0.3176 0.0878

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