GENERAL INFO

Title: 66__me_phquinolinamine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477904
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H19BN2
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -793.537243615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 10.3120 0.1764 10.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2747 -105.5989 -126.4883 -14.5800 -4.8804 4.8202

JOB |

Energies

Energy Value Units
SCF Done: -793.537243615 Eh
Zero-point correction 0.324193 Eh
Thermal correction to Energy 0.341947 Eh
Thermal correction to Enthalpy 0.342891 Eh
Thermal correction to Gibbs Free Energy 0.277949 Eh
Sum of electronic and zero-point Energies -793.213051 Eh
Sum of electronic and thermal Energies -793.195297 Eh
Sum of electronic and thermal Enthalpies -793.194352 Eh
Sum of electronic and thermal Free Energies -793.259295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 10.3120 0.1764 10.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2747 -105.5989 -126.4883 -14.5800 -4.8804 4.8202

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