GENERAL INFO

Title: 91__me_xanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477908
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H26BNO
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: -894.424414821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1181 6.4360 -6.8817 12.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7487 -111.2680 -136.8029 -35.3668 31.1406 -13.4790

JOB |

Energies

Energy Value Units
SCF Done: -894.424414821 Eh
Zero-point correction 0.414241 Eh
Thermal correction to Energy 0.435570 Eh
Thermal correction to Enthalpy 0.436514 Eh
Thermal correction to Gibbs Free Energy 0.365468 Eh
Sum of electronic and zero-point Energies -894.010174 Eh
Sum of electronic and thermal Energies -893.988845 Eh
Sum of electronic and thermal Enthalpies -893.987901 Eh
Sum of electronic and thermal Free Energies -894.058947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1181 6.4360 -6.8817 12.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7487 -111.2680 -136.8029 -35.3668 31.1406 -13.4790

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