GENERAL INFO

Title: 67__me_mequinolinamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477566
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H15BN2
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: -600.508349712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7569 2.6784 -0.4671 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8334 -71.4850 -92.6608 -10.1578 4.3791 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -600.508349712 Eh
Zero-point correction 0.250662 Eh
Thermal correction to Energy 0.265454 Eh
Thermal correction to Enthalpy 0.266398 Eh
Thermal correction to Gibbs Free Energy 0.208729 Eh
Sum of electronic and zero-point Energies -600.257687 Eh
Sum of electronic and thermal Energies -600.242896 Eh
Sum of electronic and thermal Enthalpies -600.241952 Eh
Sum of electronic and thermal Free Energies -600.299621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7569 2.6784 -0.4671 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8334 -71.4850 -92.6608 -10.1578 4.3791 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -600.639030619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8528 2.6604 -0.4282 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9365 -73.2058 -95.3093 -9.7583 4.2611 0.1049

JOB |

Energies

Energy Value Units
SCF Done: -600.639030619 Eh
Zero-point correction 0.248559 Eh
Thermal correction to Energy 0.263518 Eh
Thermal correction to Enthalpy 0.264462 Eh
Thermal correction to Gibbs Free Energy 0.206208 Eh
Sum of electronic and zero-point Energies -600.390472 Eh
Sum of electronic and thermal Energies -600.375513 Eh
Sum of electronic and thermal Enthalpies -600.374568 Eh
Sum of electronic and thermal Free Energies -600.432822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8528 2.6604 -0.4282 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9365 -73.2058 -95.3093 -9.7583 4.2611 0.1049

JOB |

Energies

Energy Value Units
SCF Done: -600.639030619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8528 2.6604 -0.4282 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9365 -73.2058 -95.3093 -9.7583 4.2611 0.1049

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