GENERAL INFO

Title: /mechanism_and_profile/I14 I14s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C37H36CuN2O5S
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: -2511.48944649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8930 41.0720 17.0648 48.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6874 150.9422 -179.7397 139.4130 87.4399 143.6684

JOB |

Energies

Energy Value Units
SCF Done: -2511.48944650 Eh
Zero-point correction 0.659170 Eh
Thermal correction to Energy 0.701815 Eh
Thermal correction to Enthalpy 0.702760 Eh
Thermal correction to Gibbs Free Energy 0.581441 Eh
Sum of electronic and zero-point Energies -2510.830277 Eh
Sum of electronic and thermal Energies -2510.787631 Eh
Sum of electronic and thermal Enthalpies -2510.786687 Eh
Sum of electronic and thermal Free Energies -2510.908006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8930 41.0720 17.0648 48.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6873 150.9425 -179.7397 139.4130 87.4399 143.6683

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