GENERAL INFO

Title: /Copper IInt1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/939
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: -1854.87405377 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -2.5251 0.4602 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2054 -208.1854 -213.7826 1.4374 1.9047 -5.0879

JOB |

Energies

Energy Value Units
SCF Done: -1854.87405377 Eh
Zero-point correction 0.730537 Eh
Thermal correction to Energy 0.774256 Eh
Thermal correction to Enthalpy 0.775201 Eh
Thermal correction to Gibbs Free Energy 0.653192 Eh
Sum of electronic and zero-point Energies -1854.143516 Eh
Sum of electronic and thermal Energies -1854.099797 Eh
Sum of electronic and thermal Enthalpies -1854.098853 Eh
Sum of electronic and thermal Free Energies -1854.220862 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -2.5195 0.4484 2.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2394 -208.2158 -213.6189 1.3887 1.9374 -5.2117

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