GENERAL INFO

Title: 64__tbu_quinoline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477821
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H25BN
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: -742.518569917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4881 2.1430 -0.7616 5.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1091 -130.7053 -142.4742 -3.0552 0.9637 -2.5222

JOB |

Energies

Energy Value Units
SCF Done: -742.518569917 Eh
Zero-point correction 0.384002 Eh
Thermal correction to Energy 0.402560 Eh
Thermal correction to Enthalpy 0.403504 Eh
Thermal correction to Gibbs Free Energy 0.339942 Eh
Sum of electronic and zero-point Energies -742.134568 Eh
Sum of electronic and thermal Energies -742.116010 Eh
Sum of electronic and thermal Enthalpies -742.115066 Eh
Sum of electronic and thermal Free Energies -742.178627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4881 2.1430 -0.7616 5.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1091 -130.7053 -142.4742 -3.0552 0.9637 -2.5222

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