GENERAL INFO

Title: 67__me_mequinolinamine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478012
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H17BN2
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: -601.673165475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 4.8227 -0.6399 5.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2945 -79.6675 -97.4838 -8.2970 3.0707 -0.5985

JOB |

Energies

Energy Value Units
SCF Done: -601.673116199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1958 4.5712 -0.6600 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5742 -79.6776 -97.3536 -8.0307 3.1464 -0.5029

JOB |

Energies

Energy Value Units
SCF Done: -601.673116199 Eh
Zero-point correction 0.267531 Eh
Thermal correction to Energy 0.282117 Eh
Thermal correction to Enthalpy 0.283061 Eh
Thermal correction to Gibbs Free Energy 0.226256 Eh
Sum of electronic and zero-point Energies -601.405586 Eh
Sum of electronic and thermal Energies -601.390999 Eh
Sum of electronic and thermal Enthalpies -601.390055 Eh
Sum of electronic and thermal Free Energies -601.446860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1958 4.5712 -0.6600 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5742 -79.6776 -97.3536 -8.0307 3.1464 -0.5029

JOB |

Energies

Energy Value Units
SCF Done: -601.804006826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0205 4.6659 -0.6787 5.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6922 -81.7185 -100.2578 -8.0932 3.0221 -0.4860

JOB |

Energies

Energy Value Units
SCF Done: -601.804006826 Eh
Zero-point correction 0.265479 Eh
Thermal correction to Energy 0.280145 Eh
Thermal correction to Enthalpy 0.281089 Eh
Thermal correction to Gibbs Free Energy 0.224015 Eh
Sum of electronic and zero-point Energies -601.538528 Eh
Sum of electronic and thermal Energies -601.523862 Eh
Sum of electronic and thermal Enthalpies -601.522918 Eh
Sum of electronic and thermal Free Energies -601.579992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0205 4.6659 -0.6787 5.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6922 -81.7185 -100.2578 -8.0933 3.0221 -0.4860

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