GENERAL INFO

Title: eTS3-4ON_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2278
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C17H15BCl3CuF9N7O2
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: -2355.31050776 Eh

Spin

S^2

S**2 before annihilation = 2.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5828 5.3161 0.6067 11.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1281 -256.7442 -242.7253 -6.5135 7.4597 -0.9536

JOB |

Energies

Energy Value Units
SCF Done: -2355.31029073 Eh

Spin

S^2

S**2 before annihilation = 2.0113

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5008 5.3594 0.7018 11.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6813 -256.7801 -243.2491 -6.4486 7.4605 -1.1167

JOB |

Energies

Energy Value Units
SCF Done: -2355.31029073 Eh
Zero-point correction 0.341933 Eh
Thermal correction to Energy 0.381452 Eh
Thermal correction to Enthalpy 0.382396 Eh
Thermal correction to Gibbs Free Energy 0.263512 Eh
Sum of electronic and zero-point Energies -2354.968358 Eh
Sum of electronic and thermal Energies -2354.928839 Eh
Sum of electronic and thermal Enthalpies -2354.927895 Eh
Sum of electronic and thermal Free Energies -2355.046779 Eh

Spin

S^2

S**2 before annihilation = 2.0113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5008 5.3594 0.7018 11.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6813 -256.7801 -243.2491 -6.4486 7.4605 -1.1167

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