GENERAL INFO

Title: /Copper ATS1_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/942
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1854.82500169 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6769 0.9044 -0.9706 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2623 -198.1760 -218.8227 1.9155 2.2872 -6.9833

JOB |

Energies

Energy Value Units
SCF Done: -1854.82500169 Eh
Zero-point correction 0.729347 Eh
Thermal correction to Energy 0.771428 Eh
Thermal correction to Enthalpy 0.772372 Eh
Thermal correction to Gibbs Free Energy 0.656823 Eh
Sum of electronic and zero-point Energies -1854.095655 Eh
Sum of electronic and thermal Energies -1854.053574 Eh
Sum of electronic and thermal Enthalpies -1854.052630 Eh
Sum of electronic and thermal Free Energies -1854.168179 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7098 0.7134 -1.1417 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3988 -198.5445 -219.0689 2.6321 1.9345 -7.6621

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