GENERAL INFO

Title: MT_A-1d-T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C12H11CuN4O5
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 3

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: -1255.62878018 Eh

Spin

S^2

S**2 before annihilation = 2.0103

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6996 -0.6476 9.2222 9.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0452 -223.4942 -177.9970 -20.9400 -6.5940 -66.3833

JOB |

Energies

Energy Value Units
SCF Done: -1255.62878018 Eh
Zero-point correction 0.227433 Eh
Thermal correction to Energy 0.249491 Eh
Thermal correction to Enthalpy 0.250435 Eh
Thermal correction to Gibbs Free Energy 0.174743 Eh
Sum of electronic and zero-point Energies -1255.401348 Eh
Sum of electronic and thermal Energies -1255.379289 Eh
Sum of electronic and thermal Enthalpies -1255.378345 Eh
Sum of electronic and thermal Free Energies -1255.454037 Eh

Spin

S^2

S**2 before annihilation = 2.0103

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6996 -0.6476 9.2222 9.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0452 -223.4942 -177.9970 -20.9400 -6.5940 -66.3833

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