GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32739
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3FN
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: -232.781973245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4627 0.1583 -0.0418 8.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1565 -30.2282 -26.4772 0.0181 -0.0219 0.4576

JOB |

Energies

Energy Value Units
SCF Done: -232.781973245 Eh
Zero-point correction 0.044647 Eh
Thermal correction to Energy 0.051528 Eh
Thermal correction to Enthalpy 0.052473 Eh
Thermal correction to Gibbs Free Energy 0.012059 Eh
Sum of electronic and zero-point Energies -232.737326 Eh
Sum of electronic and thermal Energies -232.730445 Eh
Sum of electronic and thermal Enthalpies -232.729501 Eh
Sum of electronic and thermal Free Energies -232.769914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4627 0.1583 -0.0418 8.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1565 -30.2282 -26.4772 0.0181 -0.0219 0.4576

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