GENERAL INFO

Title: VI5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13309
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: -1114.53717283 Eh

Spin

S^2

S**2 before annihilation = 2.0148

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9886 -12.4266 -1.5368 12.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7430 -46.9030 -119.1101 6.3641 -11.5810 -11.1159

JOB |

Energies

Energy Value Units
SCF Done: -1114.53717283 Eh
Zero-point correction 0.352088 Eh
Thermal correction to Energy 0.376415 Eh
Thermal correction to Enthalpy 0.377359 Eh
Thermal correction to Gibbs Free Energy 0.296857 Eh
Sum of electronic and zero-point Energies -1114.185085 Eh
Sum of electronic and thermal Energies -1114.160758 Eh
Sum of electronic and thermal Enthalpies -1114.159814 Eh
Sum of electronic and thermal Free Energies -1114.240316 Eh

Spin

S^2

S**2 before annihilation = 2.0148

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9886 -12.4266 -1.5368 12.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7431 -46.9030 -119.1101 6.3640 -11.5809 -11.1159

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