GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32799
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

Full point group
Full point group C3V NOp 6

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: -139.792658814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.5531 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8671 -11.8671 -12.7860 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -139.792658813 Eh
Zero-point correction 0.039083 Eh
Thermal correction to Energy 0.042008 Eh
Thermal correction to Enthalpy 0.042952 Eh
Thermal correction to Gibbs Free Energy 0.017626 Eh
Sum of electronic and zero-point Energies -139.753576 Eh
Sum of electronic and thermal Energies -139.750651 Eh
Sum of electronic and thermal Enthalpies -139.749707 Eh
Sum of electronic and thermal Free Energies -139.775033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.5531 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8671 -11.8671 -12.7860 -0.0000 0.0000 0.0000

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