GENERAL INFO

Title: 108__cl_dibenzofuran_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477950
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H14BCl2NO
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: -1617.10515903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6112 3.6925 1.5365 10.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2122 -124.7348 -131.8715 -22.8641 3.7523 2.8699

JOB |

Energies

Energy Value Units
SCF Done: -1617.10515903 Eh
Zero-point correction 0.250206 Eh
Thermal correction to Energy 0.266332 Eh
Thermal correction to Enthalpy 0.267276 Eh
Thermal correction to Gibbs Free Energy 0.207011 Eh
Sum of electronic and zero-point Energies -1616.854954 Eh
Sum of electronic and thermal Energies -1616.838827 Eh
Sum of electronic and thermal Enthalpies -1616.837883 Eh
Sum of electronic and thermal Free Energies -1616.898148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6112 3.6925 1.5365 10.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2121 -124.7348 -131.8715 -22.8641 3.7523 2.8699

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