GENERAL INFO

Title: 66__me_phquinolinamine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477682
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: -792.786886341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4384 6.5922 0.7128 13.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3726 -74.9864 -116.1942 -7.3609 0.9257 5.5406

JOB |

Energies

Energy Value Units
SCF Done: -792.786886341 Eh
Zero-point correction 0.316385 Eh
Thermal correction to Energy 0.334170 Eh
Thermal correction to Enthalpy 0.335115 Eh
Thermal correction to Gibbs Free Energy 0.270285 Eh
Sum of electronic and zero-point Energies -792.470501 Eh
Sum of electronic and thermal Energies -792.452716 Eh
Sum of electronic and thermal Enthalpies -792.451772 Eh
Sum of electronic and thermal Free Energies -792.516601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4384 6.5922 0.7128 13.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3727 -74.9864 -116.1942 -7.3609 0.9257 5.5406

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