GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32462
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -232.822370621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8169 0.3717 0.8787 16.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4678 -25.0879 -25.0848 -2.1632 -1.3597 -0.0604

JOB |

Energies

Energy Value Units
SCF Done: -232.822370621 Eh
Zero-point correction 0.045755 Eh
Thermal correction to Energy 0.051712 Eh
Thermal correction to Enthalpy 0.052656 Eh
Thermal correction to Gibbs Free Energy 0.015726 Eh
Sum of electronic and zero-point Energies -232.776616 Eh
Sum of electronic and thermal Energies -232.770659 Eh
Sum of electronic and thermal Enthalpies -232.769715 Eh
Sum of electronic and thermal Free Energies -232.806644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8169 0.3717 0.8787 16.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4678 -25.0879 -25.0848 -2.1632 -1.3597 -0.0604

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