GENERAL INFO

Title: 67__me_mequinolinamine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477788
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H16BN2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -601.314277344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4356 5.3611 -0.4463 8.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9155 -107.3763 -105.6144 -9.8423 4.3798 -1.0166

JOB |

Energies

Energy Value Units
SCF Done: -601.314277344 Eh
Zero-point correction 0.256800 Eh
Thermal correction to Energy 0.271299 Eh
Thermal correction to Enthalpy 0.272243 Eh
Thermal correction to Gibbs Free Energy 0.215970 Eh
Sum of electronic and zero-point Energies -601.057477 Eh
Sum of electronic and thermal Energies -601.042979 Eh
Sum of electronic and thermal Enthalpies -601.042034 Eh
Sum of electronic and thermal Free Energies -601.098308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4356 5.3611 -0.4463 8.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9155 -107.3763 -105.6144 -9.8423 4.3798 -1.0166

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