GENERAL INFO

Title: 92__cyclo_xanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477520
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H28BNO
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: -1009.99113915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7696 0.4109 -0.4468 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3870 -141.6424 -148.4226 2.6067 7.3128 -2.4356

JOB |

Energies

Energy Value Units
SCF Done: -1009.99113915 Eh
Zero-point correction 0.458241 Eh
Thermal correction to Energy 0.481442 Eh
Thermal correction to Enthalpy 0.482386 Eh
Thermal correction to Gibbs Free Energy 0.406451 Eh
Sum of electronic and zero-point Energies -1009.532898 Eh
Sum of electronic and thermal Energies -1009.509697 Eh
Sum of electronic and thermal Enthalpies -1009.508753 Eh
Sum of electronic and thermal Free Energies -1009.584688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7696 0.4109 -0.4468 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3870 -141.6424 -148.4226 2.6067 7.3128 -2.4356

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