GENERAL INFO

Title: VI3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C16H24CuN4O2
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: -1190.97000581 Eh

Spin

S^2

S**2 before annihilation = 2.0164

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 -4.3673 1.6360 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2536 -116.5886 -109.9249 -8.1534 2.5740 -15.9911

JOB |

Energies

Energy Value Units
SCF Done: -1190.97000581 Eh
Zero-point correction 0.374750 Eh
Thermal correction to Energy 0.401939 Eh
Thermal correction to Enthalpy 0.402883 Eh
Thermal correction to Gibbs Free Energy 0.315042 Eh
Sum of electronic and zero-point Energies -1190.595256 Eh
Sum of electronic and thermal Energies -1190.568067 Eh
Sum of electronic and thermal Enthalpies -1190.567122 Eh
Sum of electronic and thermal Free Energies -1190.654964 Eh

Spin

S^2

S**2 before annihilation = 2.0164

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 -4.3673 1.6360 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2536 -116.5886 -109.9250 -8.1534 2.5741 -15.9911

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