GENERAL INFO

Title: /Mechanism_B fig2_int_I
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2754
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C6H5FNO2KS
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: -1534.42831691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7100 11.1386 0.7551 12.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8768 -81.8970 -99.5358 -18.8693 0.4156 1.9373

JOB |

Energies

Energy Value Units
SCF Done: -1534.42831691 Eh
Zero-point correction 0.103948 Eh
Thermal correction to Energy 0.116557 Eh
Thermal correction to Enthalpy 0.117501 Eh
Thermal correction to Gibbs Free Energy 0.061867 Eh
Sum of electronic and zero-point Energies -1534.324369 Eh
Sum of electronic and thermal Energies -1534.311760 Eh
Sum of electronic and thermal Enthalpies -1534.310816 Eh
Sum of electronic and thermal Free Energies -1534.366450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7100 11.1386 0.7551 12.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8768 -81.8970 -99.5358 -18.8693 0.4156 1.9373

Report data Creative Commons License
This HTML file Creative Commons License