GENERAL INFO

Title: 105__f_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477973
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BF2NO
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: -896.408084854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1639 2.2266 1.5259 9.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8856 -103.4085 -114.9051 -20.1211 3.9720 1.9151

JOB |

Energies

Energy Value Units
SCF Done: -896.408084854 Eh
Zero-point correction 0.253189 Eh
Thermal correction to Energy 0.268628 Eh
Thermal correction to Enthalpy 0.269572 Eh
Thermal correction to Gibbs Free Energy 0.211410 Eh
Sum of electronic and zero-point Energies -896.154896 Eh
Sum of electronic and thermal Energies -896.139457 Eh
Sum of electronic and thermal Enthalpies -896.138513 Eh
Sum of electronic and thermal Free Energies -896.196675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1639 2.2266 1.5259 9.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8856 -103.4085 -114.9051 -20.1211 3.9720 1.9151

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