GENERAL INFO

Title: /mechanism_and_profile/I0 I0-AR-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53526
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: -1919.21271625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4808 45.8476 15.3850 49.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6906 215.5974 -166.8214 138.4631 69.0850 126.8575

JOB |

Energies

Energy Value Units
SCF Done: -1919.21271625 Eh
Zero-point correction 0.561819 Eh
Thermal correction to Energy 0.597530 Eh
Thermal correction to Enthalpy 0.598474 Eh
Thermal correction to Gibbs Free Energy 0.491965 Eh
Sum of electronic and zero-point Energies -1918.650897 Eh
Sum of electronic and thermal Energies -1918.615186 Eh
Sum of electronic and thermal Enthalpies -1918.614242 Eh
Sum of electronic and thermal Free Energies -1918.720752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4808 45.8476 15.3850 49.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6907 215.5977 -166.8214 138.4631 69.0850 126.8577

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