GENERAL INFO

Title: 107__ph_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477806
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H23BNO
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1159.45901031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5887 4.0686 -1.4493 7.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7575 -184.5769 -180.1414 3.8354 -1.9777 5.3511

JOB |

Energies

Energy Value Units
SCF Done: -1159.45901031 Eh
Zero-point correction 0.423365 Eh
Thermal correction to Energy 0.447118 Eh
Thermal correction to Enthalpy 0.448062 Eh
Thermal correction to Gibbs Free Energy 0.368299 Eh
Sum of electronic and zero-point Energies -1159.035645 Eh
Sum of electronic and thermal Energies -1159.011893 Eh
Sum of electronic and thermal Enthalpies -1159.010948 Eh
Sum of electronic and thermal Free Energies -1159.090711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5887 4.0686 -1.4493 7.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7575 -184.5769 -180.1414 3.8354 -1.9777 5.3511

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