GENERAL INFO

Title: 111__cyclo_dibenzofuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477517
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H22BNO
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: -892.059123791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 0.8797 0.3775 0.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9010 -119.1073 -120.6162 -7.8753 -2.5767 5.3222

JOB |

Energies

Energy Value Units
SCF Done: -892.059123791 Eh
Zero-point correction 0.374091 Eh
Thermal correction to Energy 0.393285 Eh
Thermal correction to Enthalpy 0.394230 Eh
Thermal correction to Gibbs Free Energy 0.326473 Eh
Sum of electronic and zero-point Energies -891.685032 Eh
Sum of electronic and thermal Energies -891.665838 Eh
Sum of electronic and thermal Enthalpies -891.664894 Eh
Sum of electronic and thermal Free Energies -891.732651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 0.8797 0.3775 0.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9010 -119.1073 -120.6162 -7.8753 -2.5767 5.3222

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