GENERAL INFO

Title: /mechanism_and_profile/I11 I11r-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C37H35CuN2O5S
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: -2511.00655746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1576 11.7253 -6.3335 13.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1868 -59.6492 -289.3470 59.9235 2.1074 -13.0956

JOB |

Energies

Energy Value Units
SCF Done: -2511.00655745 Eh
Zero-point correction 0.646819 Eh
Thermal correction to Energy 0.689760 Eh
Thermal correction to Enthalpy 0.690704 Eh
Thermal correction to Gibbs Free Energy 0.566957 Eh
Sum of electronic and zero-point Energies -2510.359738 Eh
Sum of electronic and thermal Energies -2510.316798 Eh
Sum of electronic and thermal Enthalpies -2510.315854 Eh
Sum of electronic and thermal Free Energies -2510.439601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1576 11.7253 -6.3335 13.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1869 -59.6491 -289.3471 59.9236 2.1074 -13.0956

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