GENERAL INFO

Title: 64__tbu_quinoline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478045
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H26BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -743.009090530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 5.7702 -0.1851 5.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3498 -109.2976 -129.6976 -7.5686 1.0204 -0.6447

JOB |

Energies

Energy Value Units
SCF Done: -743.009090530 Eh
Zero-point correction 0.392123 Eh
Thermal correction to Energy 0.410943 Eh
Thermal correction to Enthalpy 0.411887 Eh
Thermal correction to Gibbs Free Energy 0.347201 Eh
Sum of electronic and zero-point Energies -742.616968 Eh
Sum of electronic and thermal Energies -742.598148 Eh
Sum of electronic and thermal Enthalpies -742.597204 Eh
Sum of electronic and thermal Free Energies -742.661889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 5.7702 -0.1851 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3498 -109.2976 -129.6976 -7.5686 1.0204 -0.6447

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