GENERAL INFO

Title: 112__bicyclo_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477938
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H28BNO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1009.88313818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2805 -0.1749 0.7192 8.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8720 -146.0364 -156.6391 -14.9230 1.3633 5.5056

JOB |

Energies

Energy Value Units
SCF Done: -1009.88313818 Eh
Zero-point correction 0.455902 Eh
Thermal correction to Energy 0.476467 Eh
Thermal correction to Enthalpy 0.477412 Eh
Thermal correction to Gibbs Free Energy 0.408617 Eh
Sum of electronic and zero-point Energies -1009.427236 Eh
Sum of electronic and thermal Energies -1009.406671 Eh
Sum of electronic and thermal Enthalpies -1009.405727 Eh
Sum of electronic and thermal Free Energies -1009.474521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2805 -0.1749 0.7192 8.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8720 -146.0364 -156.6391 -14.9230 1.3633 5.5056

Report data Creative Commons License
This HTML file Creative Commons License