GENERAL INFO

Title: /Copper Adduct_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 46 Cu 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1854.82492014 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8180 2.9300 -4.0318 6.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1223 -219.7552 -200.0252 -6.7877 25.8004 0.4439

JOB |

Energies

Energy Value Units
SCF Done: -1854.82492014 Eh
Zero-point correction 0.728144 Eh
Thermal correction to Energy 0.772113 Eh
Thermal correction to Enthalpy 0.773058 Eh
Thermal correction to Gibbs Free Energy 0.650258 Eh
Sum of electronic and zero-point Energies -1854.096776 Eh
Sum of electronic and thermal Energies -1854.052807 Eh
Sum of electronic and thermal Enthalpies -1854.051863 Eh
Sum of electronic and thermal Free Energies -1854.174663 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2125 1.1229 -1.8868 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7142 -216.5709 -211.6355 2.2797 17.6549 2.9197

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