GENERAL INFO

Title: 10-TSPrim-EthOxyB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95565
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: -3333.73915506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3870 2.7570 -3.2342 7.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.1007 -332.4575 -330.6607 14.7581 -5.0216 -13.1719

JOB |

Energies

Energy Value Units
SCF Done: -3333.73915506 Eh
Zero-point correction 0.398456 Eh
Thermal correction to Energy 0.452408 Eh
Thermal correction to Enthalpy 0.453352 Eh
Thermal correction to Gibbs Free Energy 0.303137 Eh
Sum of electronic and zero-point Energies -3333.340699 Eh
Sum of electronic and thermal Energies -3333.286747 Eh
Sum of electronic and thermal Enthalpies -3333.285803 Eh
Sum of electronic and thermal Free Energies -3333.436018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3870 2.7570 -3.2343 7.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.1004 -332.4573 -330.6605 14.7580 -5.0215 -13.1720

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