GENERAL INFO

Title: 107__ph_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477918
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H24BNO
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: -1159.91928831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3922 10.8734 3.8132 20.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6727 -149.7831 -158.0600 -15.2355 -16.5896 22.2520

JOB |

Energies

Energy Value Units
SCF Done: -1159.91928831 Eh
Zero-point correction 0.439380 Eh
Thermal correction to Energy 0.463064 Eh
Thermal correction to Enthalpy 0.464008 Eh
Thermal correction to Gibbs Free Energy 0.385309 Eh
Sum of electronic and zero-point Energies -1159.479908 Eh
Sum of electronic and thermal Energies -1159.456225 Eh
Sum of electronic and thermal Enthalpies -1159.455280 Eh
Sum of electronic and thermal Free Energies -1159.533979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3922 10.8734 3.8132 20.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6727 -149.7831 -158.0600 -15.2355 -16.5896 22.2520

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