GENERAL INFO

Title: 93__cl_xanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477512
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H18BCl2NO
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: -1733.92778719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8704 2.7911 -1.2390 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1877 -128.8640 -142.8834 -2.0941 10.5700 -3.6146

JOB |

Energies

Energy Value Units
SCF Done: -1733.92778719 Eh
Zero-point correction 0.320512 Eh
Thermal correction to Energy 0.340757 Eh
Thermal correction to Enthalpy 0.341701 Eh
Thermal correction to Gibbs Free Energy 0.271241 Eh
Sum of electronic and zero-point Energies -1733.607275 Eh
Sum of electronic and thermal Energies -1733.587030 Eh
Sum of electronic and thermal Enthalpies -1733.586086 Eh
Sum of electronic and thermal Free Energies -1733.656546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8704 2.7911 -1.2390 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1877 -128.8640 -142.8834 -2.0941 10.5700 -3.6146

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