GENERAL INFO

Title: /mechanism_and_profile/I11 I11r-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53466
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: -2511.01178335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5133 4.8380 -4.7050 7.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0358 -119.0982 -285.5478 22.0550 6.7230 -53.3351

JOB |

Energies

Energy Value Units
SCF Done: -2511.01178334 Eh
Zero-point correction 0.647948 Eh
Thermal correction to Energy 0.690436 Eh
Thermal correction to Enthalpy 0.691381 Eh
Thermal correction to Gibbs Free Energy 0.566915 Eh
Sum of electronic and zero-point Energies -2510.363835 Eh
Sum of electronic and thermal Energies -2510.321347 Eh
Sum of electronic and thermal Enthalpies -2510.320403 Eh
Sum of electronic and thermal Free Energies -2510.444868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5133 4.8379 -4.7050 7.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0358 -119.0994 -285.5477 22.0551 6.7232 -53.3348

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