GENERAL INFO

Title: /mechanism_and_profile/I0 I0-AS-2-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53518
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: -1919.21732421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9450 40.8427 -14.7016 46.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6959 156.2694 -147.3104 147.2970 -67.8958 -103.0679

JOB |

Energies

Energy Value Units
SCF Done: -1919.21732421 Eh
Zero-point correction 0.562063 Eh
Thermal correction to Energy 0.597483 Eh
Thermal correction to Enthalpy 0.598427 Eh
Thermal correction to Gibbs Free Energy 0.492094 Eh
Sum of electronic and zero-point Energies -1918.655261 Eh
Sum of electronic and thermal Energies -1918.619841 Eh
Sum of electronic and thermal Enthalpies -1918.618897 Eh
Sum of electronic and thermal Free Energies -1918.725230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9450 40.8427 -14.7016 46.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6958 156.2694 -147.3105 147.2970 -67.8958 -103.0678

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