GENERAL INFO

Title: 41_TS45_A_OEther_Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60019
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C56H50CuFeN2O6P
Calculation type: Geometry optimization TS
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3387.90444718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6143 7.3108 -3.4706 17.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.4808 -391.4601 -376.2804 -43.1200 17.7370 9.8847

JOB |

Energies

Energy Value Units
SCF Done: -3387.90444718 Eh
Zero-point correction 0.925248 Eh
Thermal correction to Energy 0.985990 Eh
Thermal correction to Enthalpy 0.986934 Eh
Thermal correction to Gibbs Free Energy 0.825534 Eh
Sum of electronic and zero-point Energies -3386.979199 Eh
Sum of electronic and thermal Energies -3386.918457 Eh
Sum of electronic and thermal Enthalpies -3386.917513 Eh
Sum of electronic and thermal Free Energies -3387.078913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6143 7.3108 -3.4706 17.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.4808 -391.4601 -376.2804 -43.1200 17.7370 9.8847

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