GENERAL INFO

Title: 62__me_quinoline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477793
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H13BN
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: -506.652014104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9868 5.0444 2.0715 11.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9033 -92.2643 -93.1207 11.0615 3.8787 -3.1589

JOB |

Energies

Energy Value Units
SCF Done: -506.652014104 Eh
Zero-point correction 0.212006 Eh
Thermal correction to Energy 0.223408 Eh
Thermal correction to Enthalpy 0.224352 Eh
Thermal correction to Gibbs Free Energy 0.175392 Eh
Sum of electronic and zero-point Energies -506.440008 Eh
Sum of electronic and thermal Energies -506.428606 Eh
Sum of electronic and thermal Enthalpies -506.427662 Eh
Sum of electronic and thermal Free Energies -506.476622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9868 5.0444 2.0715 11.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9033 -92.2643 -93.1207 11.0615 3.8787 -3.1589

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