GENERAL INFO

Title: 23-TpF27Ag_C-pCF3Ph-CO2CH2CF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95552
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C38H7BF33N6O2Ag
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: -5396.61077596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5989 -5.3148 2.3593 7.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.6737 -447.1589 -421.7658 -32.6902 59.7509 -66.4961

JOB |

Energies

Energy Value Units
SCF Done: -5396.61077596 Eh
Zero-point correction 0.452419 Eh
Thermal correction to Energy 0.524400 Eh
Thermal correction to Enthalpy 0.525344 Eh
Thermal correction to Gibbs Free Energy 0.332225 Eh
Sum of electronic and zero-point Energies -5396.158357 Eh
Sum of electronic and thermal Energies -5396.086376 Eh
Sum of electronic and thermal Enthalpies -5396.085432 Eh
Sum of electronic and thermal Free Energies -5396.278551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5990 -5.3148 2.3593 7.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.6731 -447.1587 -421.7658 -32.6905 59.7510 -66.4962

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