GENERAL INFO

Title: /Mechanism_A fig1_int_VII_NoBF3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2746
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C14H14FN2O4KS2
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: -2447.76324043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1021 5.9435 -7.6602 10.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6668 -135.0596 -173.8166 31.1525 22.9608 9.5482

JOB |

Energies

Energy Value Units
SCF Done: -2447.76324043 Eh
Zero-point correction 0.266469 Eh
Thermal correction to Energy 0.291657 Eh
Thermal correction to Enthalpy 0.292602 Eh
Thermal correction to Gibbs Free Energy 0.208413 Eh
Sum of electronic and zero-point Energies -2447.496771 Eh
Sum of electronic and thermal Energies -2447.471583 Eh
Sum of electronic and thermal Enthalpies -2447.470639 Eh
Sum of electronic and thermal Free Energies -2447.554827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1021 5.9435 -7.6602 10.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6668 -135.0596 -173.8165 31.1525 22.9608 9.5482

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