GENERAL INFO

Title: 66__me_phquinolinamine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477792
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H18BN2
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: -793.034927276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8380 6.9488 0.9211 11.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6565 -134.1299 -131.3017 -16.1428 -8.8988 4.2910

JOB |

Energies

Energy Value Units
SCF Done: -793.034927276 Eh
Zero-point correction 0.310311 Eh
Thermal correction to Energy 0.327698 Eh
Thermal correction to Enthalpy 0.328642 Eh
Thermal correction to Gibbs Free Energy 0.264818 Eh
Sum of electronic and zero-point Energies -792.724617 Eh
Sum of electronic and thermal Energies -792.707229 Eh
Sum of electronic and thermal Enthalpies -792.706285 Eh
Sum of electronic and thermal Free Energies -792.770110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8380 6.9488 0.9211 11.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6565 -134.1299 -131.3017 -16.1428 -8.8988 4.2910

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