GENERAL INFO

Title: /mechanism_and_profile/I14 I14r
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C37H36CuN2O5S
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: -2511.48607855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5001 40.8152 -17.2938 48.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0918 156.1151 -178.7443 141.5116 -81.4579 -146.6115

JOB |

Energies

Energy Value Units
SCF Done: -2511.48607856 Eh
Zero-point correction 0.658514 Eh
Thermal correction to Energy 0.701464 Eh
Thermal correction to Enthalpy 0.702408 Eh
Thermal correction to Gibbs Free Energy 0.579095 Eh
Sum of electronic and zero-point Energies -2510.827564 Eh
Sum of electronic and thermal Energies -2510.784614 Eh
Sum of electronic and thermal Enthalpies -2510.783670 Eh
Sum of electronic and thermal Free Energies -2510.906983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5002 40.8152 -17.2938 48.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0918 156.1151 -178.7443 141.5118 -81.4579 -146.6115

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