GENERAL INFO

Title: 98__cl_naphtoxanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477621
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H15BCl2NO
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: -1846.26789136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 9.5555 0.2294 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1731 -83.9172 -154.9379 -18.9634 0.2565 -0.8222

JOB |

Energies

Energy Value Units
SCF Done: -1846.26789136 Eh
Zero-point correction 0.312833 Eh
Thermal correction to Energy 0.331986 Eh
Thermal correction to Enthalpy 0.332930 Eh
Thermal correction to Gibbs Free Energy 0.265888 Eh
Sum of electronic and zero-point Energies -1845.955058 Eh
Sum of electronic and thermal Energies -1845.935905 Eh
Sum of electronic and thermal Enthalpies -1845.934961 Eh
Sum of electronic and thermal Free Energies -1846.002004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 9.5555 0.2294 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1731 -83.9172 -154.9379 -18.9634 0.2565 -0.8222

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