GENERAL INFO

Title: 104__h_dibenzofuran_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477762
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H15BNO
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: -697.372540016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6607 11.0455 -2.5157 14.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2139 -146.4488 -115.2292 -27.7310 5.3312 7.1647

JOB |

Energies

Energy Value Units
SCF Done: -697.372540016 Eh
Zero-point correction 0.257876 Eh
Thermal correction to Energy 0.272137 Eh
Thermal correction to Enthalpy 0.273081 Eh
Thermal correction to Gibbs Free Energy 0.217676 Eh
Sum of electronic and zero-point Energies -697.114664 Eh
Sum of electronic and thermal Energies -697.100403 Eh
Sum of electronic and thermal Enthalpies -697.099459 Eh
Sum of electronic and thermal Free Energies -697.154864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6607 11.0455 -2.5157 14.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2139 -146.4488 -115.2292 -27.7309 5.3312 7.1647

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