GENERAL INFO

Title: 93__cl_xanthene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477624
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H19BCl2NO
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: -1734.35654153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5419 14.9207 -5.7058 28.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1865 -77.9638 -126.9753 -60.9462 38.2340 -18.9718

JOB |

Energies

Energy Value Units
SCF Done: -1734.35654153 Eh
Zero-point correction 0.336287 Eh
Thermal correction to Energy 0.356422 Eh
Thermal correction to Enthalpy 0.357366 Eh
Thermal correction to Gibbs Free Energy 0.287882 Eh
Sum of electronic and zero-point Energies -1734.020254 Eh
Sum of electronic and thermal Energies -1734.000119 Eh
Sum of electronic and thermal Enthalpies -1733.999175 Eh
Sum of electronic and thermal Free Energies -1734.068659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.5419 14.9207 -5.7058 28.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
20.1865 -77.9638 -126.9753 -60.9462 38.2340 -18.9718

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