GENERAL INFO

Title: /mechanism_and_profile/I9 I9s-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C45H55CuN3O5S
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: -2882.58324878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2384 4.0090 -9.0897 12.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5711 -264.7479 -273.2810 22.3034 -38.6446 -16.2627

JOB |

Energies

Energy Value Units
SCF Done: -2882.58324878 Eh
Zero-point correction 0.929200 Eh
Thermal correction to Energy 0.984563 Eh
Thermal correction to Enthalpy 0.985507 Eh
Thermal correction to Gibbs Free Energy 0.837608 Eh
Sum of electronic and zero-point Energies -2881.654048 Eh
Sum of electronic and thermal Energies -2881.598686 Eh
Sum of electronic and thermal Enthalpies -2881.597741 Eh
Sum of electronic and thermal Free Energies -2881.745640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2384 4.0090 -9.0897 12.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5711 -264.7478 -273.2810 22.3034 -38.6446 -16.2627

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