GENERAL INFO

Title: /mechanism_and_profile/I0 I0-AS-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H30CuN2O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1919.21232067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1108 46.4738 -22.5725 55.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0737 265.2958 -103.3860 177.5015 -99.0490 -198.3010

JOB |

Energies

Energy Value Units
SCF Done: -1919.21232067 Eh
Zero-point correction 0.562421 Eh
Thermal correction to Energy 0.597924 Eh
Thermal correction to Enthalpy 0.598868 Eh
Thermal correction to Gibbs Free Energy 0.492835 Eh
Sum of electronic and zero-point Energies -1918.649900 Eh
Sum of electronic and thermal Energies -1918.614397 Eh
Sum of electronic and thermal Enthalpies -1918.613453 Eh
Sum of electronic and thermal Free Energies -1918.719486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1108 46.4738 -22.5725 55.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0738 265.2958 -103.3860 177.5014 -99.0489 -198.3010

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