GENERAL INFO

Title: 44-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95531
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C26H15BBr3F18N6O2Ag
Calculation type: Geometry optimization Minimum
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: -3486.20474477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5074 -3.0294 -1.3283 11.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4746 -343.2007 -362.3098 -10.1713 -8.6588 -9.9304

JOB |

Energies

Energy Value Units
SCF Done: -3486.20474477 Eh
Zero-point correction 0.421080 Eh
Thermal correction to Energy 0.479776 Eh
Thermal correction to Enthalpy 0.480720 Eh
Thermal correction to Gibbs Free Energy 0.313926 Eh
Sum of electronic and zero-point Energies -3485.783664 Eh
Sum of electronic and thermal Energies -3485.724969 Eh
Sum of electronic and thermal Enthalpies -3485.724025 Eh
Sum of electronic and thermal Free Energies -3485.890818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5074 -3.0294 -1.3283 11.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4745 -343.2005 -362.3098 -10.1714 -8.6587 -9.9303

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