GENERAL INFO

Title: /L3 1c-OHadduct
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C13H14CuN4O7
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: -1445.92680308 Eh

Spin

S^2

S**2 before annihilation = 0.7713

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3226 -0.0004 30.9116 34.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0587 -218.7108 -219.7984 -10.7244 52.3985 -63.6076

JOB |

Energies

Energy Value Units
SCF Done: -1445.92680308 Eh
Zero-point correction 0.274180 Eh
Thermal correction to Energy 0.300708 Eh
Thermal correction to Enthalpy 0.301652 Eh
Thermal correction to Gibbs Free Energy 0.216658 Eh
Sum of electronic and zero-point Energies -1445.652623 Eh
Sum of electronic and thermal Energies -1445.626095 Eh
Sum of electronic and thermal Enthalpies -1445.625151 Eh
Sum of electronic and thermal Free Energies -1445.710145 Eh

Spin

S^2

S**2 before annihilation = 0.7713

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3226 -0.0004 30.9116 34.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0587 -218.7108 -219.7984 -10.7244 52.3985 -63.6076

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