GENERAL INFO

Title: 90__h_xanthene_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477775
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H21BNO
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: -815.300127298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5806 -13.4452 -0.4498 13.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0306 -179.7203 -132.9786 5.6719 -0.8616 -2.4676

JOB |

Energies

Energy Value Units
SCF Done: -815.300127298 Eh
Zero-point correction 0.344176 Eh
Thermal correction to Energy 0.361642 Eh
Thermal correction to Enthalpy 0.362586 Eh
Thermal correction to Gibbs Free Energy 0.301242 Eh
Sum of electronic and zero-point Energies -814.955951 Eh
Sum of electronic and thermal Energies -814.938485 Eh
Sum of electronic and thermal Enthalpies -814.937541 Eh
Sum of electronic and thermal Free Energies -814.998885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5806 -13.4452 -0.4498 13.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0306 -179.7203 -132.9786 5.6719 -0.8616 -2.4676

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