GENERAL INFO

Title: TS1_Cy
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33577
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C41H61BCuFN2
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: -3474.74424220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0998 4.1223 6.1916 9.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1774 -288.6348 -217.6406 10.6298 59.0696 18.6103

JOB |

Energies

Energy Value Units
SCF Done: -3474.74424220 Eh
Zero-point correction 0.946299 Eh
Thermal correction to Energy 0.993696 Eh
Thermal correction to Enthalpy 0.994640 Eh
Thermal correction to Gibbs Free Energy 0.866786 Eh
Sum of electronic and zero-point Energies -3473.797944 Eh
Sum of electronic and thermal Energies -3473.750546 Eh
Sum of electronic and thermal Enthalpies -3473.749602 Eh
Sum of electronic and thermal Free Energies -3473.877456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0998 4.1223 6.1916 9.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1773 -288.6348 -217.6406 10.6298 59.0697 18.6103

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