GENERAL INFO

Title: 67__me_mequinolinamine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477678
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: -601.071473310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7354 6.5227 0.4654 13.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6851 -51.3971 -91.2960 -11.6486 2.7655 0.0751

JOB |

Energies

Energy Value Units
SCF Done: -601.071473310 Eh
Zero-point correction 0.263633 Eh
Thermal correction to Energy 0.278382 Eh
Thermal correction to Enthalpy 0.279326 Eh
Thermal correction to Gibbs Free Energy 0.222856 Eh
Sum of electronic and zero-point Energies -600.807840 Eh
Sum of electronic and thermal Energies -600.793091 Eh
Sum of electronic and thermal Enthalpies -600.792147 Eh
Sum of electronic and thermal Free Energies -600.848617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7354 6.5227 0.4654 13.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6851 -51.3971 -91.2960 -11.6486 2.7655 0.0751

Report data Creative Commons License
This HTML file Creative Commons License