GENERAL INFO

Title: ipInt4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2294
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
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: -2394.64341304 Eh

Spin

S^2

S**2 before annihilation = 2.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8682 -7.2825 -0.3268 10.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6599 -243.3154 -260.7186 -21.8017 8.3662 -4.7643

JOB |

Energies

Energy Value Units
SCF Done: -2394.64975074 Eh

Spin

S^2

S**2 before annihilation = 2.0091

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1969 -7.5622 0.1217 10.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5494 -243.2701 -261.3849 -23.1188 10.2814 -4.8043

JOB |

Energies

Energy Value Units
SCF Done: -2394.64975074 Eh
Zero-point correction 0.373370 Eh
Thermal correction to Energy 0.416087 Eh
Thermal correction to Enthalpy 0.417031 Eh
Thermal correction to Gibbs Free Energy 0.287317 Eh
Sum of electronic and zero-point Energies -2394.276381 Eh
Sum of electronic and thermal Energies -2394.233663 Eh
Sum of electronic and thermal Enthalpies -2394.232719 Eh
Sum of electronic and thermal Free Energies -2394.362434 Eh

Spin

S^2

S**2 before annihilation = 2.0091

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1969 -7.5623 0.1217 10.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5494 -243.2701 -261.3850 -23.1188 10.2814 -4.8043

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