GENERAL INFO

Title: 47-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95528
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H15BBr3F18N6O2Ag
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: -3486.17883619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2731 -6.1248 2.0286 7.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6067 -345.4562 -318.2463 -40.0643 57.7757 -51.9502

JOB |

Energies

Energy Value Units
SCF Done: -3486.17883619 Eh
Zero-point correction 0.420783 Eh
Thermal correction to Energy 0.476846 Eh
Thermal correction to Enthalpy 0.477791 Eh
Thermal correction to Gibbs Free Energy 0.321165 Eh
Sum of electronic and zero-point Energies -3485.758053 Eh
Sum of electronic and thermal Energies -3485.701990 Eh
Sum of electronic and thermal Enthalpies -3485.701046 Eh
Sum of electronic and thermal Free Energies -3485.857671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2731 -6.1248 2.0286 7.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6064 -345.4565 -318.2467 -40.0642 57.7759 -51.9499

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