GENERAL INFO

Title: /mechanism_and_profile/I11 I11s-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53456
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: -2511.01210201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6298 2.3920 -6.4922 6.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3713 -172.4939 -299.9005 -12.4831 1.7916 -65.5625

JOB |

Energies

Energy Value Units
SCF Done: -2511.01210201 Eh
Zero-point correction 0.647947 Eh
Thermal correction to Energy 0.690460 Eh
Thermal correction to Enthalpy 0.691404 Eh
Thermal correction to Gibbs Free Energy 0.567416 Eh
Sum of electronic and zero-point Energies -2510.364155 Eh
Sum of electronic and thermal Energies -2510.321642 Eh
Sum of electronic and thermal Enthalpies -2510.320698 Eh
Sum of electronic and thermal Free Energies -2510.444686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6298 2.3920 -6.4921 6.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3713 -172.4938 -299.9003 -12.4831 1.7917 -65.5624

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