GENERAL INFO

Title: 106__me_dibenzofuran_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477674
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H19BNO
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: -775.749431791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6362 24.6564 6.9148 25.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2968 43.8539 -71.3867 6.6923 2.5289 45.4988

JOB |

Energies

Energy Value Units
SCF Done: -775.749431791 Eh
Zero-point correction 0.322963 Eh
Thermal correction to Energy 0.340390 Eh
Thermal correction to Enthalpy 0.341335 Eh
Thermal correction to Gibbs Free Energy 0.278768 Eh
Sum of electronic and zero-point Energies -775.426469 Eh
Sum of electronic and thermal Energies -775.409041 Eh
Sum of electronic and thermal Enthalpies -775.408097 Eh
Sum of electronic and thermal Free Energies -775.470664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6362 24.6564 6.9148 25.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2968 43.8539 -71.3867 6.6923 2.5289 45.4988

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