GENERAL INFO

Title: /NO2_borane/CO_2CF3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446546
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H44CuF6N3O3
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: -3952.56054040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1510 4.5934 5.0793 13.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6540 -327.4315 -227.2516 -10.3506 57.9758 9.6225

JOB |

Energies

Energy Value Units
SCF Done: -3952.56054040 Eh
Zero-point correction 0.735822 Eh
Thermal correction to Energy 0.785625 Eh
Thermal correction to Enthalpy 0.786569 Eh
Thermal correction to Gibbs Free Energy 0.649433 Eh
Sum of electronic and zero-point Energies -3951.824718 Eh
Sum of electronic and thermal Energies -3951.774916 Eh
Sum of electronic and thermal Enthalpies -3951.773972 Eh
Sum of electronic and thermal Free Energies -3951.911108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1511 4.5934 5.0793 13.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6540 -327.4315 -227.2516 -10.3506 57.9758 9.6226

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