GENERAL INFO

Title: 111__cyclo_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477963
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H24BNO
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: -893.157315296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3294 -0.8918 0.8071 8.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1427 -123.4821 -137.9491 -14.2091 1.4859 4.9656

JOB |

Energies

Energy Value Units
SCF Done: -893.157315296 Eh
Zero-point correction 0.389266 Eh
Thermal correction to Energy 0.407855 Eh
Thermal correction to Enthalpy 0.408799 Eh
Thermal correction to Gibbs Free Energy 0.344189 Eh
Sum of electronic and zero-point Energies -892.768049 Eh
Sum of electronic and thermal Energies -892.749461 Eh
Sum of electronic and thermal Enthalpies -892.748517 Eh
Sum of electronic and thermal Free Energies -892.813127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3294 -0.8918 0.8071 8.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1427 -123.4821 -137.9491 -14.2091 1.4859 4.9656

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