GENERAL INFO

Title: ch3f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66919
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3F
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: 0 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: -139.792648936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0004 -2.5539 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8685 -11.8678 -12.7154 -0.0000 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -139.792648936 Eh
Zero-point correction 0.039085 Eh
Thermal correction to Energy 0.042009 Eh
Thermal correction to Enthalpy 0.042953 Eh
Thermal correction to Gibbs Free Energy 0.016590 Eh
Sum of electronic and zero-point Energies -139.753564 Eh
Sum of electronic and thermal Energies -139.750640 Eh
Sum of electronic and thermal Enthalpies -139.749696 Eh
Sum of electronic and thermal Free Energies -139.776059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0004 -2.5539 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8685 -11.8678 -12.7154 -0.0000 0.0000 -0.0003

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