GENERAL INFO

Title: 32-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95543
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C20H11BBr3F18N6O2Ag
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: -3255.09590648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8074 1.8927 -3.8584 8.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.2227 -319.5747 -316.0015 12.2068 -9.4645 -14.0355

JOB |

Energies

Energy Value Units
SCF Done: -3255.09590648 Eh
Zero-point correction 0.339410 Eh
Thermal correction to Energy 0.392990 Eh
Thermal correction to Enthalpy 0.393934 Eh
Thermal correction to Gibbs Free Energy 0.241209 Eh
Sum of electronic and zero-point Energies -3254.756497 Eh
Sum of electronic and thermal Energies -3254.702916 Eh
Sum of electronic and thermal Enthalpies -3254.701972 Eh
Sum of electronic and thermal Free Energies -3254.854698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8074 1.8927 -3.8584 8.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.2226 -319.5746 -316.0015 12.2068 -9.4645 -14.0355

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