GENERAL INFO

Title: /NH2_borane/CO_2CHF2 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446658
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H48CuF4N3O
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3604.76313978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6756 8.6433 10.8522 17.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9284 -310.2835 -177.4839 -6.2594 45.3150 7.4748

JOB |

Energies

Energy Value Units
SCF Done: -3604.76313978 Eh
Zero-point correction 0.766111 Eh
Thermal correction to Energy 0.813929 Eh
Thermal correction to Enthalpy 0.814873 Eh
Thermal correction to Gibbs Free Energy 0.680690 Eh
Sum of electronic and zero-point Energies -3603.997029 Eh
Sum of electronic and thermal Energies -3603.949211 Eh
Sum of electronic and thermal Enthalpies -3603.948266 Eh
Sum of electronic and thermal Free Energies -3604.082450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6756 8.6432 10.8522 17.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9283 -310.2834 -177.4838 -6.2595 45.3150 7.4748

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