GENERAL INFO

Title: 91__me_xanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477574
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H24BNO
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: -893.262453462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 0.6709 -0.2662 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1789 -124.0754 -132.4186 1.9312 4.5690 -3.6906

JOB |

Energies

Energy Value Units
SCF Done: -893.262453462 Eh
Zero-point correction 0.391141 Eh
Thermal correction to Energy 0.412798 Eh
Thermal correction to Enthalpy 0.413742 Eh
Thermal correction to Gibbs Free Energy 0.341908 Eh
Sum of electronic and zero-point Energies -892.871312 Eh
Sum of electronic and thermal Energies -892.849655 Eh
Sum of electronic and thermal Enthalpies -892.848711 Eh
Sum of electronic and thermal Free Energies -892.920545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 0.6709 -0.2662 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1789 -124.0754 -132.4186 1.9312 4.5690 -3.6906

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