GENERAL INFO

Title: eInt4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2281
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: -2355.33267536 Eh

Spin

S^2

S**2 before annihilation = 2.0070

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7995 4.4143 1.3888 11.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3765 -255.3342 -246.6154 -5.9669 6.5931 2.4621

JOB |

Energies

Energy Value Units
SCF Done: -2355.33267536 Eh
Zero-point correction 0.344916 Eh
Thermal correction to Energy 0.386074 Eh
Thermal correction to Enthalpy 0.387019 Eh
Thermal correction to Gibbs Free Energy 0.263478 Eh
Sum of electronic and zero-point Energies -2354.987759 Eh
Sum of electronic and thermal Energies -2354.946601 Eh
Sum of electronic and thermal Enthalpies -2354.945657 Eh
Sum of electronic and thermal Free Energies -2355.069197 Eh

Spin

S^2

S**2 before annihilation = 2.0070

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7995 4.4143 1.3888 11.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3765 -255.3342 -246.6154 -5.9669 6.5931 2.4621

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