GENERAL INFO

Title: 98__cl_naphtoxanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477955
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H16BCl2NO
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: -1846.99011385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3181 -9.4900 1.4167 10.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6786 -149.1336 -167.8907 -31.6242 -0.7312 -2.9071

JOB |

Energies

Energy Value Units
SCF Done: -1846.99011385 Eh
Zero-point correction 0.310992 Eh
Thermal correction to Energy 0.330423 Eh
Thermal correction to Enthalpy 0.331367 Eh
Thermal correction to Gibbs Free Energy 0.264300 Eh
Sum of electronic and zero-point Energies -1846.679121 Eh
Sum of electronic and thermal Energies -1846.659691 Eh
Sum of electronic and thermal Enthalpies -1846.658747 Eh
Sum of electronic and thermal Free Energies -1846.725814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3181 -9.4900 1.4167 10.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6786 -149.1336 -167.8907 -31.6242 -0.7312 -2.9071

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