GENERAL INFO

Title: /Mechanism_A fig1_intII_K
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2749
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C2H4BF3NK
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1057.86156028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2053 6.7309 -0.0007 13.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9069 -52.4413 -55.1975 -7.4394 -0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.86156028 Eh
Zero-point correction 0.072261 Eh
Thermal correction to Energy 0.081830 Eh
Thermal correction to Enthalpy 0.082774 Eh
Thermal correction to Gibbs Free Energy 0.035689 Eh
Sum of electronic and zero-point Energies -1057.789299 Eh
Sum of electronic and thermal Energies -1057.779730 Eh
Sum of electronic and thermal Enthalpies -1057.778786 Eh
Sum of electronic and thermal Free Energies -1057.825871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2053 6.7309 -0.0007 13.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9069 -52.4413 -55.1975 -7.4394 -0.0007 -0.0000

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