GENERAL INFO

Title: /mechanism_and_profile/I11 I11s-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53454
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: -2511.01237147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 7.3146 1.4246 8.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0949 -80.0307 -224.9230 6.5493 -15.5696 7.8543

JOB |

Energies

Energy Value Units
SCF Done: -2511.01237147 Eh
Zero-point correction 0.647645 Eh
Thermal correction to Energy 0.690236 Eh
Thermal correction to Enthalpy 0.691180 Eh
Thermal correction to Gibbs Free Energy 0.567314 Eh
Sum of electronic and zero-point Energies -2510.364726 Eh
Sum of electronic and thermal Energies -2510.322136 Eh
Sum of electronic and thermal Enthalpies -2510.321192 Eh
Sum of electronic and thermal Free Energies -2510.445057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 7.3146 1.4246 8.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0950 -80.0305 -224.9229 6.5492 -15.5697 7.8543

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