GENERAL INFO

Title: /mechanism_and_profile/I0Nu I0Nu-3-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53422
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: -2699.63355002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4097 -5.3558 -8.1948 12.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3326 -296.4818 -283.4574 -4.7740 11.8206 -8.2826

JOB |

Energies

Energy Value Units
SCF Done: -2699.63355002 Eh
Zero-point correction 0.661065 Eh
Thermal correction to Energy 0.706212 Eh
Thermal correction to Enthalpy 0.707156 Eh
Thermal correction to Gibbs Free Energy 0.580093 Eh
Sum of electronic and zero-point Energies -2698.972485 Eh
Sum of electronic and thermal Energies -2698.927338 Eh
Sum of electronic and thermal Enthalpies -2698.926394 Eh
Sum of electronic and thermal Free Energies -2699.053457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4097 -5.3559 -8.1948 12.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3326 -296.4818 -283.4574 -4.7740 11.8206 -8.2826

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