GENERAL INFO

Title: /mechanism_and_profile/I11 I11r-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53468
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: -2511.01711776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9712 9.5730 -13.4250 17.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2019 -101.6928 -368.2907 59.8794 0.1232 -61.5982

JOB |

Energies

Energy Value Units
SCF Done: -2511.01711776 Eh
Zero-point correction 0.648047 Eh
Thermal correction to Energy 0.690273 Eh
Thermal correction to Enthalpy 0.691218 Eh
Thermal correction to Gibbs Free Energy 0.570190 Eh
Sum of electronic and zero-point Energies -2510.369071 Eh
Sum of electronic and thermal Energies -2510.326844 Eh
Sum of electronic and thermal Enthalpies -2510.325900 Eh
Sum of electronic and thermal Free Energies -2510.446928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9712 9.5730 -13.4250 17.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2018 -101.6931 -368.2907 59.8794 0.1233 -61.5982

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