GENERAL INFO

Title: 109__tbu_dibenzofuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477591
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H30BNO
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: -1011.19180096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 0.7232 0.7810 1.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1247 -135.4936 -144.2953 -2.6680 3.9678 7.0557

JOB |

Energies

Energy Value Units
SCF Done: -1011.19180096 Eh
Zero-point correction 0.477387 Eh
Thermal correction to Energy 0.502982 Eh
Thermal correction to Enthalpy 0.503927 Eh
Thermal correction to Gibbs Free Energy 0.422678 Eh
Sum of electronic and zero-point Energies -1010.714414 Eh
Sum of electronic and thermal Energies -1010.688819 Eh
Sum of electronic and thermal Enthalpies -1010.687874 Eh
Sum of electronic and thermal Free Energies -1010.769123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 0.7232 0.7810 1.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1247 -135.4936 -144.2953 -2.6680 3.9678 7.0557

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