GENERAL INFO

Title: 109__tbu_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477925
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H32BNO
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: -1012.34027383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1933 -9.1525 -2.9375 20.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0609 -118.9457 -170.3141 -30.9377 2.4590 0.1085

JOB |

Energies

Energy Value Units
SCF Done: -1012.34027383 Eh
Zero-point correction 0.500958 Eh
Thermal correction to Energy 0.526060 Eh
Thermal correction to Enthalpy 0.527004 Eh
Thermal correction to Gibbs Free Energy 0.448211 Eh
Sum of electronic and zero-point Energies -1011.839316 Eh
Sum of electronic and thermal Energies -1011.814214 Eh
Sum of electronic and thermal Enthalpies -1011.813269 Eh
Sum of electronic and thermal Free Energies -1011.892063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1933 -9.1525 -2.9375 20.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0609 -118.9457 -170.3141 -30.9377 2.4590 0.1085

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