GENERAL INFO

Title: 104__h_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477986
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H16BNO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -697.779073455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4198 0.3807 1.6102 8.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4905 -92.4195 -105.8434 -15.2051 2.9867 1.7077

JOB |

Energies

Energy Value Units
SCF Done: -697.779073455 Eh
Zero-point correction 0.264574 Eh
Thermal correction to Energy 0.278325 Eh
Thermal correction to Enthalpy 0.279269 Eh
Thermal correction to Gibbs Free Energy 0.225590 Eh
Sum of electronic and zero-point Energies -697.514499 Eh
Sum of electronic and thermal Energies -697.500748 Eh
Sum of electronic and thermal Enthalpies -697.499804 Eh
Sum of electronic and thermal Free Energies -697.553483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4198 0.3807 1.6102 8.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4905 -92.4195 -105.8434 -15.2051 2.9867 1.7077

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