GENERAL INFO

Title: 60__h_quinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477552
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BN
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -427.314353814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0843 3.5872 0.2388 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2009 -49.3450 -67.6062 -6.2532 -1.8994 -0.5170

JOB |

Energies

Energy Value Units
SCF Done: -427.314353814 Eh
Zero-point correction 0.147359 Eh
Thermal correction to Energy 0.155676 Eh
Thermal correction to Enthalpy 0.156620 Eh
Thermal correction to Gibbs Free Energy 0.114240 Eh
Sum of electronic and zero-point Energies -427.166994 Eh
Sum of electronic and thermal Energies -427.158678 Eh
Sum of electronic and thermal Enthalpies -427.157734 Eh
Sum of electronic and thermal Free Energies -427.200114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0843 3.5872 0.2388 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2009 -49.3450 -67.6062 -6.2532 -1.8994 -0.5170

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