GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32537
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: -547.118377023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5490 18.9605 -6.6599 26.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4488 -125.4977 -66.4608 -63.5386 2.4827 -2.0743

JOB |

Energies

Energy Value Units
SCF Done: -547.118377023 Eh
Zero-point correction 0.083626 Eh
Thermal correction to Energy 0.094569 Eh
Thermal correction to Enthalpy 0.095513 Eh
Thermal correction to Gibbs Free Energy 0.041573 Eh
Sum of electronic and zero-point Energies -547.034751 Eh
Sum of electronic and thermal Energies -547.023808 Eh
Sum of electronic and thermal Enthalpies -547.022864 Eh
Sum of electronic and thermal Free Energies -547.076804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5490 18.9605 -6.6599 26.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4488 -125.4977 -66.4608 -63.5386 2.4827 -2.0742

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