GENERAL INFO

Title: 67__me_mequinolinamine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477900
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H17BN2
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -601.689783618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9576 9.5426 -0.1875 9.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4458 -78.4601 -98.6698 -14.3816 0.5635 -0.1620

JOB |

Energies

Energy Value Units
SCF Done: -601.689783618 Eh
Zero-point correction 0.272958 Eh
Thermal correction to Energy 0.287833 Eh
Thermal correction to Enthalpy 0.288777 Eh
Thermal correction to Gibbs Free Energy 0.231139 Eh
Sum of electronic and zero-point Energies -601.416825 Eh
Sum of electronic and thermal Energies -601.401951 Eh
Sum of electronic and thermal Enthalpies -601.401007 Eh
Sum of electronic and thermal Free Energies -601.458645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9576 9.5426 -0.1875 9.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4459 -78.4602 -98.6698 -14.3816 0.5635 -0.1620

JOB |

Energies

Energy Value Units
SCF Done: -601.820917539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8705 9.6785 -0.1984 9.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6358 -80.6893 -101.5558 -14.5313 0.3794 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -601.820917539 Eh
Zero-point correction 0.271018 Eh
Thermal correction to Energy 0.285867 Eh
Thermal correction to Enthalpy 0.286811 Eh
Thermal correction to Gibbs Free Energy 0.229769 Eh
Sum of electronic and zero-point Energies -601.549900 Eh
Sum of electronic and thermal Energies -601.535051 Eh
Sum of electronic and thermal Enthalpies -601.534107 Eh
Sum of electronic and thermal Free Energies -601.591149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8705 9.6785 -0.1984 9.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6358 -80.6893 -101.5558 -14.5313 0.3794 0.0082

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