GENERAL INFO

Title: 111__cyclo_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477629
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H23BNO
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: -892.477340530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2510 -8.1934 -0.7988 12.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3959 -77.0687 -126.1017 -21.5107 -3.7090 8.0893

JOB |

Energies

Energy Value Units
SCF Done: -892.477340530 Eh
Zero-point correction 0.391119 Eh
Thermal correction to Energy 0.409855 Eh
Thermal correction to Enthalpy 0.410799 Eh
Thermal correction to Gibbs Free Energy 0.344918 Eh
Sum of electronic and zero-point Energies -892.086222 Eh
Sum of electronic and thermal Energies -892.067485 Eh
Sum of electronic and thermal Enthalpies -892.066541 Eh
Sum of electronic and thermal Free Energies -892.132423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2510 -8.1934 -0.7988 12.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3959 -77.0687 -126.1017 -21.5107 -3.7090 8.0893

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