GENERAL INFO

Title: 112__bicyclo_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477604
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H27BNO
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: -1009.19966961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9523 -7.6372 -3.9253 13.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4290 -101.9157 -135.3187 -19.4737 -11.4586 21.1752

JOB |

Energies

Energy Value Units
SCF Done: -1009.19966961 Eh
Zero-point correction 0.459865 Eh
Thermal correction to Energy 0.480155 Eh
Thermal correction to Enthalpy 0.481100 Eh
Thermal correction to Gibbs Free Energy 0.412459 Eh
Sum of electronic and zero-point Energies -1008.739804 Eh
Sum of electronic and thermal Energies -1008.719514 Eh
Sum of electronic and thermal Enthalpies -1008.718570 Eh
Sum of electronic and thermal Free Energies -1008.787211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9523 -7.6372 -3.9253 13.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4290 -101.9157 -135.3187 -19.4737 -11.4586 21.1752

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