GENERAL INFO

Title: 41-TpBr_3Ag_C-Ph-CO2Et_CH4_Ethoxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95534
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C20H15BBr9N6O2Ag
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: -1539.38763928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3949 1.4029 -0.3812 8.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3075 -315.8431 -329.0768 6.0122 -9.1585 -13.5335

JOB |

Energies

Energy Value Units
SCF Done: -1539.38763928 Eh
Zero-point correction 0.330422 Eh
Thermal correction to Energy 0.374379 Eh
Thermal correction to Enthalpy 0.375323 Eh
Thermal correction to Gibbs Free Energy 0.239003 Eh
Sum of electronic and zero-point Energies -1539.057217 Eh
Sum of electronic and thermal Energies -1539.013261 Eh
Sum of electronic and thermal Enthalpies -1539.012316 Eh
Sum of electronic and thermal Free Energies -1539.148636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3948 1.4029 -0.3811 8.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3075 -315.8433 -329.0769 6.0122 -9.1584 -13.5335

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