GENERAL INFO

Title: 98__cl_naphtoxanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477509
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H14BCl2NO
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: -1845.84110133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 3.6735 -1.6714 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7238 -136.0446 -154.1844 -5.3244 15.9496 -7.7793

JOB |

Energies

Energy Value Units
SCF Done: -1845.84110133 Eh
Zero-point correction 0.295962 Eh
Thermal correction to Energy 0.315528 Eh
Thermal correction to Enthalpy 0.316473 Eh
Thermal correction to Gibbs Free Energy 0.247876 Eh
Sum of electronic and zero-point Energies -1845.545140 Eh
Sum of electronic and thermal Energies -1845.525573 Eh
Sum of electronic and thermal Enthalpies -1845.524629 Eh
Sum of electronic and thermal Free Energies -1845.593225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 3.6735 -1.6714 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7238 -136.0446 -154.1844 -5.3244 15.9496 -7.7793

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