GENERAL INFO

Title: tetrabutylammonium_cation_TBA+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337381
Program: Gaussian 16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C16H36N
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -685.812966421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0008 -0.0013 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5913 -96.6065 -96.6111 -0.0021 0.0049 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -685.812966421 Eh
Zero-point correction 0.510425 Eh
Thermal correction to Energy 0.533355 Eh
Thermal correction to Enthalpy 0.534299 Eh
Thermal correction to Gibbs Free Energy 0.455594 Eh
Sum of electronic and zero-point Energies -685.302541 Eh
Sum of electronic and thermal Energies -685.279612 Eh
Sum of electronic and thermal Enthalpies -685.278668 Eh
Sum of electronic and thermal Free Energies -685.357372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0008 -0.0013 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5913 -96.6065 -96.6111 -0.0021 0.0049 0.0006

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