GENERAL INFO

Title: /C6F5_Bpin/pMe_PhI pMePh-C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43132
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H7F5
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
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -998.769148236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5184 2.6361 0.7381 3.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5216 -92.1179 -96.8276 -0.1027 8.8304 4.3573

JOB |

Energies

Energy Value Units
SCF Done: -998.769148236 Eh
Zero-point correction 0.168282 Eh
Thermal correction to Energy 0.183621 Eh
Thermal correction to Enthalpy 0.184565 Eh
Thermal correction to Gibbs Free Energy 0.124860 Eh
Sum of electronic and zero-point Energies -998.600866 Eh
Sum of electronic and thermal Energies -998.585527 Eh
Sum of electronic and thermal Enthalpies -998.584583 Eh
Sum of electronic and thermal Free Energies -998.644288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5184 2.6361 0.7381 3.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5215 -92.1178 -96.8276 -0.1027 8.8304 4.3573

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