GENERAL INFO

Title: tetrabutylammonium_fluoride_TBAF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337382
Program: Gaussian 16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C16H36FN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -785.807259740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9705 -8.1708 -0.4705 9.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7035 -135.8786 -115.3141 -10.0113 -1.5722 -1.0706

JOB |

Energies

Energy Value Units
SCF Done: -785.807259740 Eh
Zero-point correction 0.510859 Eh
Thermal correction to Energy 0.535204 Eh
Thermal correction to Enthalpy 0.536149 Eh
Thermal correction to Gibbs Free Energy 0.455894 Eh
Sum of electronic and zero-point Energies -785.296401 Eh
Sum of electronic and thermal Energies -785.272055 Eh
Sum of electronic and thermal Enthalpies -785.271111 Eh
Sum of electronic and thermal Free Energies -785.351366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9705 -8.1708 -0.4705 9.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7035 -135.8786 -115.3141 -10.0113 -1.5722 -1.0706

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