GENERAL INFO

Title: 12-TSSec-OxyB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95563
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C22H15BBr3F18N6O2Ag
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -3333.73471104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0697 -4.8606 -1.0997 5.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1204 -328.7801 -357.7372 -19.1234 5.7349 -33.8210

JOB |

Energies

Energy Value Units
SCF Done: -3333.73471104 Eh
Zero-point correction 0.397060 Eh
Thermal correction to Energy 0.451561 Eh
Thermal correction to Enthalpy 0.452506 Eh
Thermal correction to Gibbs Free Energy 0.298595 Eh
Sum of electronic and zero-point Energies -3333.337651 Eh
Sum of electronic and thermal Energies -3333.283150 Eh
Sum of electronic and thermal Enthalpies -3333.282205 Eh
Sum of electronic and thermal Free Energies -3333.436116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0697 -4.8605 -1.0998 5.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1202 -328.7802 -357.7380 -19.1233 5.7347 -33.8208

Report data Creative Commons License
This HTML file Creative Commons License