GENERAL INFO

Title: /Mechanism_B fig2_int_III
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2755
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C8H10BF4N2O2KS
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: -1992.92151860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2531 -7.3263 -2.3006 10.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8456 -85.4856 -133.1409 29.7457 -2.8081 5.8910

JOB |

Energies

Energy Value Units
SCF Done: -1992.92151860 Eh
Zero-point correction 0.192029 Eh
Thermal correction to Energy 0.212495 Eh
Thermal correction to Enthalpy 0.213439 Eh
Thermal correction to Gibbs Free Energy 0.142387 Eh
Sum of electronic and zero-point Energies -1992.729490 Eh
Sum of electronic and thermal Energies -1992.709024 Eh
Sum of electronic and thermal Enthalpies -1992.708080 Eh
Sum of electronic and thermal Free Energies -1992.779131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2531 -7.3263 -2.3006 10.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8456 -85.4856 -133.1409 29.7457 -2.8081 5.8910

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