GENERAL INFO

Title: /ligand_L/thf/ts_xat/phbr ts_xat_os_tacn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/575512
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover: Gómez-Mudarra, Francisco A.: Aullón, Gabriel
Formula: C18H25BrCuN3
Calculation type: Geometry optimization Minimum
Method(s): ub3lyp Acc2E - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1
2 2 ( 1 )
-1 1 ( 2 )
0 -2 ( 3 )
-1 1 ( 4 )
0 1 ( 5 )

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

JOB |

Energies

Energy Value Units
SCF Done: -5076.98436786
 Eh

Spin

S^2

S**2 before annihilation = 0.7287

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5781 -10.5539 3.1239 15.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8348 -156.6864 -152.0960 22.6995 -3.4072 14.8481

JOB |

Energies

Energy Value Units
SCF Done: -5076.98436786
 Eh
Zero-point correction 0.405902
 Eh
Thermal correction to Energy 0.429258
 Eh
Thermal correction to Enthalpy 0.430202
 Eh
Thermal correction to Gibbs Free Energy 0.348658
 Eh
Sum of electronic and zero-point Energies -5076.578466
 Eh
Sum of electronic and thermal Energies -5076.555110
 Eh
Sum of electronic and thermal Enthalpies -5076.554166
 Eh
Sum of electronic and thermal Free Energies -5076.635710
 Eh

Spin

S^2

S**2 before annihilation = 0.7287

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5781 -10.5539 3.1239 15.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8348 -156.6864 -152.0960 22.6995 -3.4072 14.8481

JOB |

Energies

Energy Value Units
SCF Done: -5080.36496115
 Eh

Spin

S^2

S**2 before annihilation = 0.7320

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6200 -10.6032 3.1745 15.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6256 -157.3279 -152.6988 23.0702 -3.6806 15.5734

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