GENERAL INFO

Title: /Mechanism_A fig1_intII_h2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C2H5BF3N
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: -458.469433356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9586 2.9850 -0.0009 11.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7285 -34.4114 -44.4632 -3.8273 -0.0000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -458.469433356 Eh
Zero-point correction 0.085925 Eh
Thermal correction to Energy 0.093530 Eh
Thermal correction to Enthalpy 0.094474 Eh
Thermal correction to Gibbs Free Energy 0.053781 Eh
Sum of electronic and zero-point Energies -458.383508 Eh
Sum of electronic and thermal Energies -458.375903 Eh
Sum of electronic and thermal Enthalpies -458.374959 Eh
Sum of electronic and thermal Free Energies -458.415652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9586 2.9850 -0.0009 11.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7285 -34.4114 -44.4632 -3.8273 -0.0000 0.0014

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