GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446409
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H47CuF6N2O2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3862.53480200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8802 8.2735 4.9307 13.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8313 -305.7732 -227.9943 -15.9483 51.9026 18.3681

JOB |

Energies

Energy Value Units
SCF Done: -3862.53480200 Eh
Zero-point correction 0.764451 Eh
Thermal correction to Energy 0.814657 Eh
Thermal correction to Enthalpy 0.815602 Eh
Thermal correction to Gibbs Free Energy 0.676752 Eh
Sum of electronic and zero-point Energies -3861.770351 Eh
Sum of electronic and thermal Energies -3861.720145 Eh
Sum of electronic and thermal Enthalpies -3861.719200 Eh
Sum of electronic and thermal Free Energies -3861.858050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8802 8.2735 4.9307 13.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8313 -305.7733 -227.9944 -15.9483 51.9026 18.3682

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