GENERAL INFO

Title: /Mechanism_A fig1_int_VIII_BF3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2762
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C8H9BF3N2O2KS
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: -1892.59297813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1866 -10.1359 -9.0079 22.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0776 -57.1204 -127.4509 4.2629 15.6904 11.9391

JOB |

Energies

Energy Value Units
SCF Done: -1892.59297813 Eh
Zero-point correction 0.179217 Eh
Thermal correction to Energy 0.198139 Eh
Thermal correction to Enthalpy 0.199083 Eh
Thermal correction to Gibbs Free Energy 0.128775 Eh
Sum of electronic and zero-point Energies -1892.413761 Eh
Sum of electronic and thermal Energies -1892.394839 Eh
Sum of electronic and thermal Enthalpies -1892.393895 Eh
Sum of electronic and thermal Free Energies -1892.464203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1866 -10.1359 -9.0079 22.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0776 -57.1204 -127.4509 4.2629 15.6904 11.9391

Report data Creative Commons License
This HTML file Creative Commons License