GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32726
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F4
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: -477.627422499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9224 -0.3101 -1.1419 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6877 -38.7577 -38.7852 -0.1500 1.5823 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -477.627422499 Eh
Zero-point correction 0.048522 Eh
Thermal correction to Energy 0.057446 Eh
Thermal correction to Enthalpy 0.058390 Eh
Thermal correction to Gibbs Free Energy 0.010309 Eh
Sum of electronic and zero-point Energies -477.578900 Eh
Sum of electronic and thermal Energies -477.569977 Eh
Sum of electronic and thermal Enthalpies -477.569033 Eh
Sum of electronic and thermal Free Energies -477.617113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9224 -0.3101 -1.1419 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6877 -38.7577 -38.7852 -0.1500 1.5823 -0.0356

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