GENERAL INFO

Title: eInt4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2280
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2355.31851212 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9685 -0.2361 9.2485 10.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9428 -254.5204 -206.2694 -1.7812 -7.9999 -6.7442

JOB |

Energies

Energy Value Units
SCF Done: -2355.32444527 Eh

Spin

S^2

S**2 before annihilation = 2.0092

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8607 -0.4584 9.7488 10.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7820 -255.0392 -206.3112 -2.3635 -6.8737 -7.4262

JOB |

Energies

Energy Value Units
SCF Done: -2355.32444527 Eh
Zero-point correction 0.344597 Eh
Thermal correction to Energy 0.385895 Eh
Thermal correction to Enthalpy 0.386839 Eh
Thermal correction to Gibbs Free Energy 0.261185 Eh
Sum of electronic and zero-point Energies -2354.979848 Eh
Sum of electronic and thermal Energies -2354.938550 Eh
Sum of electronic and thermal Enthalpies -2354.937606 Eh
Sum of electronic and thermal Free Energies -2355.063260 Eh

Spin

S^2

S**2 before annihilation = 2.0092

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8607 -0.4584 9.7488 10.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7820 -255.0392 -206.3112 -2.3635 -6.8737 -7.4262

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