GENERAL INFO

Title: 64__tbu_quinoline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477933
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H26BN
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -743.022955052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6316 -1.6940 -0.1033 10.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5269 -107.4336 -132.9059 -9.3467 1.4687 -4.9697

JOB |

Energies

Energy Value Units
SCF Done: -743.022955052 Eh
Zero-point correction 0.397147 Eh
Thermal correction to Energy 0.416156 Eh
Thermal correction to Enthalpy 0.417100 Eh
Thermal correction to Gibbs Free Energy 0.351824 Eh
Sum of electronic and zero-point Energies -742.625808 Eh
Sum of electronic and thermal Energies -742.606800 Eh
Sum of electronic and thermal Enthalpies -742.605855 Eh
Sum of electronic and thermal Free Energies -742.671131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6316 -1.6940 -0.1033 10.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5269 -107.4336 -132.9059 -9.3467 1.4687 -4.9697

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