GENERAL INFO

Title: 03-TpBrCF3_2Ag-TS_I-II
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95488
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C17H2BBr3F21N8Ag
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -3393.89971039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7123 -2.7319 1.6497 3.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5092 -325.7441 -282.2731 -14.6924 15.8439 -29.8633

JOB |

Energies

Energy Value Units
SCF Done: -3393.89971039 Eh
Zero-point correction 0.232813 Eh
Thermal correction to Energy 0.282806 Eh
Thermal correction to Enthalpy 0.283750 Eh
Thermal correction to Gibbs Free Energy 0.138376 Eh
Sum of electronic and zero-point Energies -3393.666898 Eh
Sum of electronic and thermal Energies -3393.616905 Eh
Sum of electronic and thermal Enthalpies -3393.615960 Eh
Sum of electronic and thermal Free Energies -3393.761334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7123 -2.7319 1.6497 3.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5093 -325.7443 -282.2732 -14.6923 15.8438 -29.8632

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