GENERAL INFO

Title: /mechanism_and_profile/I9 I9r
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53488
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: -2882.59161665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5929 1.9968 9.6813 13.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5781 -253.1757 -277.6176 14.0012 45.2099 20.1971

JOB |

Energies

Energy Value Units
SCF Done: -2882.59161665 Eh
Zero-point correction 0.929349 Eh
Thermal correction to Energy 0.984931 Eh
Thermal correction to Enthalpy 0.985875 Eh
Thermal correction to Gibbs Free Energy 0.836084 Eh
Sum of electronic and zero-point Energies -2881.662268 Eh
Sum of electronic and thermal Energies -2881.606686 Eh
Sum of electronic and thermal Enthalpies -2881.605742 Eh
Sum of electronic and thermal Free Energies -2881.755532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5929 1.9968 9.6813 13.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5781 -253.1756 -277.6176 14.0013 45.2099 20.1971

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