GENERAL INFO

Title: 104__h_dibenzofuran_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477874
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H16BNO
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: -697.832517642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6646 8.8636 -1.3713 20.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5640 -128.9661 -105.1318 -36.5363 3.5894 4.5820

JOB |

Energies

Energy Value Units
SCF Done: -697.832517642 Eh
Zero-point correction 0.272738 Eh
Thermal correction to Energy 0.287346 Eh
Thermal correction to Enthalpy 0.288290 Eh
Thermal correction to Gibbs Free Energy 0.231914 Eh
Sum of electronic and zero-point Energies -697.559780 Eh
Sum of electronic and thermal Energies -697.545172 Eh
Sum of electronic and thermal Enthalpies -697.544228 Eh
Sum of electronic and thermal Free Energies -697.600604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6646 8.8636 -1.3713 20.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5640 -128.9661 -105.1318 -36.5363 3.5894 4.5820

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