GENERAL INFO

Title: 111__cyclo_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477851
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H24BNO
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: -893.200851973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3362 -8.8158 -3.1680 20.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8154 -96.3973 -144.6716 -26.9128 8.2214 -2.6700

JOB |

Energies

Energy Value Units
SCF Done: -893.200851973 Eh
Zero-point correction 0.397494 Eh
Thermal correction to Energy 0.416567 Eh
Thermal correction to Enthalpy 0.417511 Eh
Thermal correction to Gibbs Free Energy 0.350250 Eh
Sum of electronic and zero-point Energies -892.803358 Eh
Sum of electronic and thermal Energies -892.784285 Eh
Sum of electronic and thermal Enthalpies -892.783341 Eh
Sum of electronic and thermal Free Energies -892.850602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3362 -8.8158 -3.1680 20.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8154 -96.3973 -144.6716 -26.9128 8.2214 -2.6700

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