GENERAL INFO

Title: /mechanism_and_profile/I0Nu I0Nu-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C38H35CuN2O7S
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: 0 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: -2699.62152651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2526 15.4312 2.6455 15.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5528 -41.8978 -277.0755 27.3800 -2.2158 -69.3417

JOB |

Energies

Energy Value Units
SCF Done: -2699.62152651 Eh
Zero-point correction 0.660812 Eh
Thermal correction to Energy 0.706068 Eh
Thermal correction to Enthalpy 0.707012 Eh
Thermal correction to Gibbs Free Energy 0.578665 Eh
Sum of electronic and zero-point Energies -2698.960715 Eh
Sum of electronic and thermal Energies -2698.915459 Eh
Sum of electronic and thermal Enthalpies -2698.914515 Eh
Sum of electronic and thermal Free Energies -2699.042861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2526 15.4312 2.6455 15.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5528 -41.8982 -277.0755 27.3799 -2.2158 -69.3417

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