GENERAL INFO

Title: ibInt4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2316
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: -2433.96868291 Eh

Spin

S^2

S**2 before annihilation = 2.0073

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9819 7.9654 -0.0914 12.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2865 -259.9214 -252.9882 15.3127 10.5012 7.5545

JOB |

Energies

Energy Value Units
SCF Done: -2433.97990162 Eh

Spin

S^2

S**2 before annihilation = 2.0068

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5107 7.2455 2.1392 11.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8398 -256.5853 -250.9265 15.1852 15.3541 12.8412

JOB |

Energies

Energy Value Units
SCF Done: -2433.97990162 Eh
Zero-point correction 0.402859 Eh
Thermal correction to Energy 0.446522 Eh
Thermal correction to Enthalpy 0.447466 Eh
Thermal correction to Gibbs Free Energy 0.318173 Eh
Sum of electronic and zero-point Energies -2433.577043 Eh
Sum of electronic and thermal Energies -2433.533380 Eh
Sum of electronic and thermal Enthalpies -2433.532435 Eh
Sum of electronic and thermal Free Energies -2433.661729 Eh

Spin

S^2

S**2 before annihilation = 2.0068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5107 7.2455 2.1392 11.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8398 -256.5853 -250.9265 15.1852 15.3541 12.8412

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