GENERAL INFO

Title: tbInt4ON_oss
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2318
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: -2433.96912181 Eh

Energy Value Units
HF -2433.9691218 Eh

Spin

S^2

S**2 before annihilation = 2.0067

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8399 4.2644 0.8707 11.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4586 -269.5954 -257.2175 -7.0121 8.6655 1.2826

JOB |

Energies

Energy Value Units
SCF Done: -2433.96953599 Eh

Spin

S^2

S**2 before annihilation = 0.9864

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8146 4.1703 0.7460 11.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1444 -269.6899 -255.1972 -6.8105 9.2855 1.2038

JOB |

Energies

Energy Value Units
SCF Done: -2433.96953599 Eh
Zero-point correction 0.403101 Eh
Thermal correction to Energy 0.446341 Eh
Thermal correction to Enthalpy 0.447285 Eh
Thermal correction to Gibbs Free Energy 0.319191 Eh
Sum of electronic and zero-point Energies -2433.566435 Eh
Sum of electronic and thermal Energies -2433.523195 Eh
Sum of electronic and thermal Enthalpies -2433.522251 Eh
Sum of electronic and thermal Free Energies -2433.650345 Eh

Spin

S^2

S**2 before annihilation = 0.9864

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8146 4.1703 0.7460 11.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1444 -269.6899 -255.1972 -6.8105 9.2855 1.2038

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