GENERAL INFO

Title: /ligand_L/thf/ts_xat/etbr ts_xat_os_tacn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/575513
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover: Gómez-Mudarra, Francisco A.: Aullón, Gabriel
Formula: C14H25BrCuN3
Calculation type: Geometry optimization Minimum
Method(s): ub3lyp Acc2E - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -4924.56346305
 Eh

Spin

S^2

S**2 before annihilation = 0.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6800 -8.1957 2.6647 13.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9359 -133.3190 -133.3199 19.5078 -4.0881 8.8161

JOB |

Energies

Energy Value Units
SCF Done: -4924.56346305
 Eh
Zero-point correction 0.378677
 Eh
Thermal correction to Energy 0.401094
 Eh
Thermal correction to Enthalpy 0.402039
 Eh
Thermal correction to Gibbs Free Energy 0.322315
 Eh
Sum of electronic and zero-point Energies -4924.184786
 Eh
Sum of electronic and thermal Energies -4924.162369
 Eh
Sum of electronic and thermal Enthalpies -4924.161425
 Eh
Sum of electronic and thermal Free Energies -4924.241148
 Eh

Spin

S^2

S**2 before annihilation = 0.7863

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6800 -8.1957 2.6647 13.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9359 -133.3190 -133.3199 19.5078 -4.0881 8.8161

JOB |

Energies

Energy Value Units
SCF Done: -4927.89256350
 Eh

Spin

S^2

S**2 before annihilation = 0.7939

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7187 -8.3942 2.8147 13.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9355 -133.9898 -133.8305 20.1535 -4.3824 9.6909

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