GENERAL INFO

Title: IX2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C17H25CuN3O2
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1174.94568574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7474 4.8916 -5.1734 7.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5660 -118.7318 -109.9057 2.0311 7.4528 -3.1619

JOB |

Energies

Energy Value Units
SCF Done: -1174.94568574 Eh
Zero-point correction 0.389435 Eh
Thermal correction to Energy 0.415704 Eh
Thermal correction to Enthalpy 0.416648 Eh
Thermal correction to Gibbs Free Energy 0.333937 Eh
Sum of electronic and zero-point Energies -1174.556251 Eh
Sum of electronic and thermal Energies -1174.529981 Eh
Sum of electronic and thermal Enthalpies -1174.529037 Eh
Sum of electronic and thermal Free Energies -1174.611749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7474 4.8915 -5.1734 7.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5660 -118.7318 -109.9057 2.0311 7.4528 -3.1620

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