GENERAL INFO

Title: /L4 TS1d-e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H16CuN4O8
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1560.45242680 Eh

Spin

S^2

S**2 before annihilation = 1.2591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 0.6783 4.6599 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8945 -252.5363 -210.8874 -21.9324 -19.0391 -60.2821

JOB |

Energies

Energy Value Units
SCF Done: -1560.45242680 Eh
Zero-point correction 0.305768 Eh
Thermal correction to Energy 0.334686 Eh
Thermal correction to Enthalpy 0.335630 Eh
Thermal correction to Gibbs Free Energy 0.244946 Eh
Sum of electronic and zero-point Energies -1560.146659 Eh
Sum of electronic and thermal Energies -1560.117741 Eh
Sum of electronic and thermal Enthalpies -1560.116797 Eh
Sum of electronic and thermal Free Energies -1560.207481 Eh

Spin

S^2

S**2 before annihilation = 1.2591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5302 0.6783 4.6599 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8945 -252.5363 -210.8874 -21.9324 -19.0391 -60.2822

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