GENERAL INFO

Title: /L4 L-OHadduct
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H16CuN4O8
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: -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: -1560.46467945 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8588 -6.0326 2.1163 17.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1920 -201.4192 -190.6435 -14.7589 -38.1379 -66.4376

JOB |

Energies

Energy Value Units
SCF Done: -1560.46467945 Eh
Zero-point correction 0.306573 Eh
Thermal correction to Energy 0.335941 Eh
Thermal correction to Enthalpy 0.336885 Eh
Thermal correction to Gibbs Free Energy 0.246416 Eh
Sum of electronic and zero-point Energies -1560.158106 Eh
Sum of electronic and thermal Energies -1560.128739 Eh
Sum of electronic and thermal Enthalpies -1560.127795 Eh
Sum of electronic and thermal Free Energies -1560.218263 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8588 -6.0326 2.1163 17.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1920 -201.4192 -190.6435 -14.7589 -38.1379 -66.4376

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