GENERAL INFO

Title: 106__me_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477896
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H20BNO
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: -776.471936915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2856 18.9020 -0.9943 20.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6465 9.5584 -109.7279 -4.0920 -22.0998 41.2644

JOB |

Energies

Energy Value Units
SCF Done: -776.471936915 Eh
Zero-point correction 0.329797 Eh
Thermal correction to Energy 0.347541 Eh
Thermal correction to Enthalpy 0.348485 Eh
Thermal correction to Gibbs Free Energy 0.284934 Eh
Sum of electronic and zero-point Energies -776.142140 Eh
Sum of electronic and thermal Energies -776.124396 Eh
Sum of electronic and thermal Enthalpies -776.123452 Eh
Sum of electronic and thermal Free Energies -776.187003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2856 18.9020 -0.9943 20.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6465 9.5584 -109.7279 -4.0920 -22.0998 41.2644

Report data Creative Commons License
This HTML file Creative Commons License