GENERAL INFO

Title: /C6F5_Bpin/PhI RETS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43143
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H13CuF5IN2
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

Frozen section

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: -1739.95236819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5527 1.0556 4.3027 15.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1545 -168.7831 -205.4991 0.1851 24.7561 20.1444

JOB |

Energies

Energy Value Units
SCF Done: -1739.95236819 Eh
Zero-point correction 0.313743 Eh
Thermal correction to Energy 0.341814 Eh
Thermal correction to Enthalpy 0.342758 Eh
Thermal correction to Gibbs Free Energy 0.252702 Eh
Sum of electronic and zero-point Energies -1739.638625 Eh
Sum of electronic and thermal Energies -1739.610555 Eh
Sum of electronic and thermal Enthalpies -1739.609610 Eh
Sum of electronic and thermal Free Energies -1739.699666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5527 1.0556 4.3027 15.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1546 -168.7831 -205.4991 0.1852 24.7561 20.1444

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