GENERAL INFO

Title: 60-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95515
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C39H11BF33N6O2Ag
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: -5437.14357082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 -4.7161 2.7307 6.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.0432 -453.5292 -417.4486 -37.8883 50.3050 -64.0507

JOB |

Energies

Energy Value Units
SCF Done: -5437.14357082 Eh
Zero-point correction 0.498436 Eh
Thermal correction to Energy 0.572934 Eh
Thermal correction to Enthalpy 0.573878 Eh
Thermal correction to Gibbs Free Energy 0.379601 Eh
Sum of electronic and zero-point Energies -5436.645135 Eh
Sum of electronic and thermal Energies -5436.570637 Eh
Sum of electronic and thermal Enthalpies -5436.569692 Eh
Sum of electronic and thermal Free Energies -5436.763970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 -4.7160 2.7307 6.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.0431 -453.5292 -417.4493 -37.8883 50.3051 -64.0503

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