GENERAL INFO

Title: tbInt4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2315
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C19H19BCl3CuF9N7O2
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: -2433.96138286 Eh

Spin

S^2

S**2 before annihilation = 2.0089

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4252 -7.0915 0.3316 10.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3604 -250.1170 -268.1820 -24.2856 11.1798 -5.1028

JOB |

Energies

Energy Value Units
SCF Done: -2433.96138286 Eh
Zero-point correction 0.402251 Eh
Thermal correction to Energy 0.445925 Eh
Thermal correction to Enthalpy 0.446869 Eh
Thermal correction to Gibbs Free Energy 0.315431 Eh
Sum of electronic and zero-point Energies -2433.559131 Eh
Sum of electronic and thermal Energies -2433.515458 Eh
Sum of electronic and thermal Enthalpies -2433.514514 Eh
Sum of electronic and thermal Free Energies -2433.645951 Eh

Spin

S^2

S**2 before annihilation = 2.0089

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4252 -7.0915 0.3316 10.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3604 -250.1170 -268.1820 -24.2856 11.1798 -5.1028

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