GENERAL INFO

Title: /dispersion_interaction/pro-S Complex_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53665
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: -2511.48946261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3050 -2.1225 -4.5232 6.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8336 -213.9776 -233.5204 -32.1459 19.9483 -2.4009

JOB |

Energies

Energy Value Units
SCF Done: -2511.48946261 Eh
Zero-point correction 0.659267 Eh
Thermal correction to Energy 0.701901 Eh
Thermal correction to Enthalpy 0.702845 Eh
Thermal correction to Gibbs Free Energy 0.581939 Eh
Sum of electronic and zero-point Energies -2510.830195 Eh
Sum of electronic and thermal Energies -2510.787561 Eh
Sum of electronic and thermal Enthalpies -2510.786617 Eh
Sum of electronic and thermal Free Energies -2510.907524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3050 -2.1225 -4.5232 6.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8336 -213.9777 -233.5206 -32.1459 19.9484 -2.4009

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