GENERAL INFO

Title: /dispersion_interaction/pro-R Complex_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53656
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: -2511.49145522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 -0.4979 4.0754 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4831 -186.2525 -241.8217 -29.3984 -3.6633 -14.7539

JOB |

Energies

Energy Value Units
SCF Done: -2511.49145523 Eh
Zero-point correction 0.660493 Eh
Thermal correction to Energy 0.702481 Eh
Thermal correction to Enthalpy 0.703425 Eh
Thermal correction to Gibbs Free Energy 0.584590 Eh
Sum of electronic and zero-point Energies -2510.830962 Eh
Sum of electronic and thermal Energies -2510.788974 Eh
Sum of electronic and thermal Enthalpies -2510.788030 Eh
Sum of electronic and thermal Free Energies -2510.906865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 -0.4979 4.0754 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4831 -186.2523 -241.8216 -29.3984 -3.6633 -14.7539

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