GENERAL INFO

Title: 109__tbu_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477813
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H31BNO
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: -1011.88166828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5501 -1.1975 -2.1951 7.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6976 -160.8290 -180.8825 -6.7272 4.0695 -0.2120

JOB |

Energies

Energy Value Units
SCF Done: -1011.88166828 Eh
Zero-point correction 0.485976 Eh
Thermal correction to Energy 0.510795 Eh
Thermal correction to Enthalpy 0.511739 Eh
Thermal correction to Gibbs Free Energy 0.434053 Eh
Sum of electronic and zero-point Energies -1011.395692 Eh
Sum of electronic and thermal Energies -1011.370873 Eh
Sum of electronic and thermal Enthalpies -1011.369929 Eh
Sum of electronic and thermal Free Energies -1011.447615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5501 -1.1975 -2.1951 7.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6976 -160.8290 -180.8825 -6.7272 4.0695 -0.2120

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