GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32573
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5F3NO
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: -547.165477581

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1515 -5.4291 -8.8590 13.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3200 -58.2603 -68.9283 -17.3194 -18.8667 -4.9598

JOB |

Energies

Energy Value Units
SCF Done: -547.165477581
Zero-point correction 0.085094 Eh
Thermal correction to Energy 0.095124 Eh
Thermal correction to Enthalpy 0.096068 Eh
Thermal correction to Gibbs Free Energy 0.045253 Eh
Sum of electronic and zero-point Energies -547.080384 Eh
Sum of electronic and thermal Energies -547.070353 Eh
Sum of electronic and thermal Enthalpies -547.069409 Eh
Sum of electronic and thermal Free Energies -547.120225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1515 -5.4291 -8.8590 13.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3200 -58.2603 -68.9283 -17.3194 -18.8667 -4.9598

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