GENERAL INFO

Title: ibTS3-4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2312
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: -2433.95178114 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4653 7.7044 0.4620 11.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4874 -265.6446 -255.6335 -4.6558 6.5867 2.1942

JOB |

Energies

Energy Value Units
SCF Done: -2433.95172595 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5925 7.6643 0.2901 11.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3449 -265.8413 -254.5354 -4.6717 6.6684 2.3612

JOB |

Energies

Energy Value Units
SCF Done: -2433.95172595 Eh
Zero-point correction 0.398982 Eh
Thermal correction to Energy 0.441436 Eh
Thermal correction to Enthalpy 0.442380 Eh
Thermal correction to Gibbs Free Energy 0.315654 Eh
Sum of electronic and zero-point Energies -2433.552744 Eh
Sum of electronic and thermal Energies -2433.510290 Eh
Sum of electronic and thermal Enthalpies -2433.509346 Eh
Sum of electronic and thermal Free Energies -2433.636072 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5925 7.6643 0.2901 11.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3449 -265.8413 -254.5354 -4.6717 6.6684 2.3612

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