GENERAL INFO

Title: /NH2_borane/CO_2CF3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446642
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H46CuF6N3O
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: -3803.34364600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9225 7.6967 9.2211 14.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6184 -310.3924 -196.8385 -0.2835 46.5072 11.2483

JOB |

Energies

Energy Value Units
SCF Done: -3803.34364600 Eh
Zero-point correction 0.749116 Eh
Thermal correction to Energy 0.798306 Eh
Thermal correction to Enthalpy 0.799251 Eh
Thermal correction to Gibbs Free Energy 0.661177 Eh
Sum of electronic and zero-point Energies -3802.594530 Eh
Sum of electronic and thermal Energies -3802.545340 Eh
Sum of electronic and thermal Enthalpies -3802.544395 Eh
Sum of electronic and thermal Free Energies -3802.682469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9225 7.6967 9.2211 14.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6184 -310.3923 -196.8383 -0.2836 46.5072 11.2483

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