GENERAL INFO

Title: V
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C16H22CuN4O
Calculation type: Geometry optimization Minimum
Method(s): UBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1114.53305168 Eh

Spin

S^2

S**2 before annihilation = 2.0195

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0368 -3.1747 2.2611 6.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8767 -103.3200 -86.9232 -19.6021 -7.7352 -13.6211

JOB |

Energies

Energy Value Units
SCF Done: -1114.53305168 Eh
Zero-point correction 0.349966 Eh
Thermal correction to Energy 0.375024 Eh
Thermal correction to Enthalpy 0.375969 Eh
Thermal correction to Gibbs Free Energy 0.293013 Eh
Sum of electronic and zero-point Energies -1114.183085 Eh
Sum of electronic and thermal Energies -1114.158027 Eh
Sum of electronic and thermal Enthalpies -1114.157083 Eh
Sum of electronic and thermal Free Energies -1114.240038 Eh

Spin

S^2

S**2 before annihilation = 2.0195

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0369 -3.1747 2.2611 6.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8767 -103.3199 -86.9230 -19.6021 -7.7353 -13.6211

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