GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32727
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8FS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -617.378037353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9564 0.5473 0.1016 5.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9065 -47.4551 -46.2102 -0.5858 0.0989 0.1306

JOB |

Energies

Energy Value Units
SCF Done: -617.378037353 Eh
Zero-point correction 0.105061 Eh
Thermal correction to Energy 0.114220 Eh
Thermal correction to Enthalpy 0.115165 Eh
Thermal correction to Gibbs Free Energy 0.066829 Eh
Sum of electronic and zero-point Energies -617.272976 Eh
Sum of electronic and thermal Energies -617.263817 Eh
Sum of electronic and thermal Enthalpies -617.262873 Eh
Sum of electronic and thermal Free Energies -617.311208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9564 0.5473 0.1016 5.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9065 -47.4551 -46.2102 -0.5858 0.0989 0.1306

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