GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32736
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FO
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: -215.762918501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2341 0.9752 -0.0788 8.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2337 -21.3541 -21.6664 -3.4313 0.0551 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -215.762918501 Eh
Zero-point correction 0.049136 Eh
Thermal correction to Energy 0.055533 Eh
Thermal correction to Enthalpy 0.056477 Eh
Thermal correction to Gibbs Free Energy 0.019071 Eh
Sum of electronic and zero-point Energies -215.713783 Eh
Sum of electronic and thermal Energies -215.707386 Eh
Sum of electronic and thermal Enthalpies -215.706441 Eh
Sum of electronic and thermal Free Energies -215.743847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2341 0.9752 -0.0788 8.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2337 -21.3541 -21.6664 -3.4313 0.0551 0.0314

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