GENERAL INFO

Title: 104__h_dibenzofuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477540
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BNO
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: -696.668724354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 1.5565 -1.0593 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1764 -81.1759 -91.3882 -4.9834 -3.9348 5.5630

JOB |

Energies

Energy Value Units
SCF Done: -696.668724354 Eh
Zero-point correction 0.249643 Eh
Thermal correction to Energy 0.263948 Eh
Thermal correction to Enthalpy 0.264892 Eh
Thermal correction to Gibbs Free Energy 0.209110 Eh
Sum of electronic and zero-point Energies -696.419081 Eh
Sum of electronic and thermal Energies -696.404776 Eh
Sum of electronic and thermal Enthalpies -696.403832 Eh
Sum of electronic and thermal Free Energies -696.459614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 1.5565 -1.0593 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1764 -81.1759 -91.3882 -4.9834 -3.9348 5.5630

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