GENERAL INFO

Title: 66__me_phquinolinamine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478016
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H19BN2
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -793.350458219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6677 5.6434 0.0975 5.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4124 -103.9698 -122.4061 -10.1112 -3.7307 4.5682

JOB |

Energies

Energy Value Units
SCF Done: -793.350449459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 5.5421 0.0963 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5479 -104.0043 -122.3466 -10.0140 -3.7747 4.5931

JOB |

Energies

Energy Value Units
SCF Done: -793.350449459 Eh
Zero-point correction 0.320921 Eh
Thermal correction to Energy 0.338526 Eh
Thermal correction to Enthalpy 0.339470 Eh
Thermal correction to Gibbs Free Energy 0.274356 Eh
Sum of electronic and zero-point Energies -793.029529 Eh
Sum of electronic and thermal Energies -793.011924 Eh
Sum of electronic and thermal Enthalpies -793.010979 Eh
Sum of electronic and thermal Free Energies -793.076093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 5.5421 0.0963 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5479 -104.0043 -122.3466 -10.0140 -3.7747 4.5931

JOB |

Energies

Energy Value Units
SCF Done: -793.521433599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3206 5.7302 0.0307 5.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5070 -107.0322 -125.5682 -10.4415 -4.4664 4.6274

JOB |

Energies

Energy Value Units
SCF Done: -793.521433599 Eh
Zero-point correction 0.318681 Eh
Thermal correction to Energy 0.336368 Eh
Thermal correction to Enthalpy 0.337312 Eh
Thermal correction to Gibbs Free Energy 0.271863 Eh
Sum of electronic and zero-point Energies -793.202753 Eh
Sum of electronic and thermal Energies -793.185066 Eh
Sum of electronic and thermal Enthalpies -793.184122 Eh
Sum of electronic and thermal Free Energies -793.249571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3206 5.7302 0.0307 5.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5070 -107.0322 -125.5682 -10.4415 -4.4664 4.6274

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