GENERAL INFO

Title: /Copper AInt2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/936
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: -1854.86195827 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4929 1.2887 -1.4841 2.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1747 -224.2402 -216.6776 7.8033 -4.0743 4.8199

JOB |

Energies

Energy Value Units
SCF Done: -1854.86195827 Eh
Zero-point correction 0.731524 Eh
Thermal correction to Energy 0.774632 Eh
Thermal correction to Enthalpy 0.775576 Eh
Thermal correction to Gibbs Free Energy 0.657621 Eh
Sum of electronic and zero-point Energies -1854.130434 Eh
Sum of electronic and thermal Energies -1854.087326 Eh
Sum of electronic and thermal Enthalpies -1854.086382 Eh
Sum of electronic and thermal Free Energies -1854.204338 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 1.6924 -1.2352 2.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7745 -225.4443 -217.0486 7.6388 -3.4609 3.0185

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