GENERAL INFO

Title: /Mechanism_A fig1_intIV
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2750
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C2H4BF4N
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: -557.598497741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9555 0.8553 0.0010 8.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9014 -38.0542 -47.7103 -0.9841 0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -557.598497741 Eh
Zero-point correction 0.075300 Eh
Thermal correction to Energy 0.084055 Eh
Thermal correction to Enthalpy 0.084999 Eh
Thermal correction to Gibbs Free Energy 0.040432 Eh
Sum of electronic and zero-point Energies -557.523198 Eh
Sum of electronic and thermal Energies -557.514443 Eh
Sum of electronic and thermal Enthalpies -557.513498 Eh
Sum of electronic and thermal Free Energies -557.558065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9555 0.8553 0.0010 8.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9014 -38.0542 -47.7103 -0.9841 0.0005 0.0007

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