GENERAL INFO

Title: /pF_Bpin/pNMe2_PhI pFPh-pNMe2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43040
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C14H14FN
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: -696.532894316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6455 -4.6170 0.2721 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8602 -116.2493 -94.4554 6.8213 -3.8779 -2.6320

JOB |

Energies

Energy Value Units
SCF Done: -696.532894316 Eh
Zero-point correction 0.247178 Eh
Thermal correction to Energy 0.261296 Eh
Thermal correction to Enthalpy 0.262240 Eh
Thermal correction to Gibbs Free Energy 0.205436 Eh
Sum of electronic and zero-point Energies -696.285717 Eh
Sum of electronic and thermal Energies -696.271598 Eh
Sum of electronic and thermal Enthalpies -696.270654 Eh
Sum of electronic and thermal Free Energies -696.327458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6455 -4.6170 0.2721 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8601 -116.2493 -94.4554 6.8213 -3.8779 -2.6320

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