GENERAL INFO

Title: 66__me_phquinolinamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477570
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H17BN2
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -792.357113863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 2.8445 0.6201 3.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4882 -101.5672 -119.4679 -6.7194 -3.1942 7.2798

JOB |

Energies

Energy Value Units
SCF Done: -792.357113863 Eh
Zero-point correction 0.301598 Eh
Thermal correction to Energy 0.319644 Eh
Thermal correction to Enthalpy 0.320588 Eh
Thermal correction to Gibbs Free Energy 0.253184 Eh
Sum of electronic and zero-point Energies -792.055516 Eh
Sum of electronic and thermal Energies -792.037470 Eh
Sum of electronic and thermal Enthalpies -792.036526 Eh
Sum of electronic and thermal Free Energies -792.103930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 2.8445 0.6201 3.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4882 -101.5672 -119.4679 -6.7194 -3.1942 7.2798

JOB |

Energies

Energy Value Units
SCF Done: -792.357113863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 2.8445 0.6201 3.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4882 -101.5672 -119.4679 -6.7194 -3.1942 7.2798

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