GENERAL INFO

Title: 5__tbu_indole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477816
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C18H29BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
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: -783.059456961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7931 -0.6462 -0.7918 4.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0953 -147.0853 -138.1541 -0.8993 -6.6296 6.6795

JOB |

Energies

Energy Value Units
SCF Done: -783.059456961 Eh
Zero-point correction 0.432996 Eh
Thermal correction to Energy 0.454699 Eh
Thermal correction to Enthalpy 0.455644 Eh
Thermal correction to Gibbs Free Energy 0.384804 Eh
Sum of electronic and zero-point Energies -782.626461 Eh
Sum of electronic and thermal Energies -782.604758 Eh
Sum of electronic and thermal Enthalpies -782.603813 Eh
Sum of electronic and thermal Free Energies -782.674653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7931 -0.6462 -0.7918 4.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0953 -147.0853 -138.1541 -0.8993 -6.6296 6.6795

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