GENERAL INFO

Title: tbTS3-4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2310
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

Frozen section

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: -2433.94641593 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4720 4.9089 0.6907 11.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9558 -270.5955 -254.6016 -6.5573 9.2609 -1.2543

JOB |

Energies

Energy Value Units
SCF Done: -2433.94642377 Eh

Spin

S^2

S**2 before annihilation = 2.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4672 4.9242 0.6864 11.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9506 -270.6097 -254.6296 -6.5520 9.2679 -1.2962

JOB |

Energies

Energy Value Units
SCF Done: -2433.94642377 Eh
Zero-point correction 0.399145 Eh
Thermal correction to Energy 0.441287 Eh
Thermal correction to Enthalpy 0.442231 Eh
Thermal correction to Gibbs Free Energy 0.316487 Eh
Sum of electronic and zero-point Energies -2433.547279 Eh
Sum of electronic and thermal Energies -2433.505137 Eh
Sum of electronic and thermal Enthalpies -2433.504193 Eh
Sum of electronic and thermal Free Energies -2433.629937 Eh

Spin

S^2

S**2 before annihilation = 2.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4672 4.9242 0.6864 11.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9506 -270.6097 -254.6296 -6.5520 9.2679 -1.2962

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