GENERAL INFO

Title: /C6F5_Bpin/pNMe2_PhI pNMe2Ph-C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43124
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C14H10F5N
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: -1093.42674497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7139 5.0266 1.5523 6.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6313 -89.0320 -98.4104 14.6760 15.7033 13.3637

JOB |

Energies

Energy Value Units
SCF Done: -1093.42674497 Eh
Zero-point correction 0.214202 Eh
Thermal correction to Energy 0.232125 Eh
Thermal correction to Enthalpy 0.233070 Eh
Thermal correction to Gibbs Free Energy 0.167768 Eh
Sum of electronic and zero-point Energies -1093.212543 Eh
Sum of electronic and thermal Energies -1093.194620 Eh
Sum of electronic and thermal Enthalpies -1093.193675 Eh
Sum of electronic and thermal Free Energies -1093.258977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7139 5.0266 1.5523 6.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6313 -89.0320 -98.4104 14.6760 15.7033 13.3637

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