GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32731
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5FNO
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: -309.268568949

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2538 -4.9245 -9.2067 13.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9576 -40.1892 -52.6779 -15.1847 -19.2157 -4.1477

JOB |

Energies

Energy Value Units
SCF Done: -309.268568949
Zero-point correction 0.072695 Eh
Thermal correction to Energy 0.080680 Eh
Thermal correction to Enthalpy 0.081624 Eh
Thermal correction to Gibbs Free Energy 0.037208 Eh
Sum of electronic and zero-point Energies -309.195874 Eh
Sum of electronic and thermal Energies -309.187889 Eh
Sum of electronic and thermal Enthalpies -309.186945 Eh
Sum of electronic and thermal Free Energies -309.231361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2538 -4.9245 -9.2067 13.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9576 -40.1892 -52.6779 -15.1847 -19.2157 -4.1477

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