GENERAL INFO

Title: Int4N_triplet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2268
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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: -2315.99295231 Eh

Spin

S^2

S**2 before annihilation = 2.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1074 -7.3723 0.2863 10.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8859 -228.3869 -247.9193 -23.0392 9.0642 -4.8501

JOB |

Energies

Energy Value Units
SCF Done: -2315.99931204 Eh

Spin

S^2

S**2 before annihilation = 2.0082

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2655 -7.1027 1.3644 10.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6612 -232.1344 -250.1287 -20.9440 11.5931 -5.5881

JOB |

Energies

Energy Value Units
SCF Done: -2315.99931204 Eh
Zero-point correction 0.315230 Eh
Thermal correction to Energy 0.355249 Eh
Thermal correction to Enthalpy 0.356193 Eh
Thermal correction to Gibbs Free Energy 0.235164 Eh
Sum of electronic and zero-point Energies -2315.684082 Eh
Sum of electronic and thermal Energies -2315.644063 Eh
Sum of electronic and thermal Enthalpies -2315.643119 Eh
Sum of electronic and thermal Free Energies -2315.764148 Eh

Spin

S^2

S**2 before annihilation = 2.0082

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2655 -7.1027 1.3644 10.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6612 -232.1343 -250.1287 -20.9440 11.5931 -5.5881

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