GENERAL INFO

Title: 97__me_naphtoxanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477569
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H20BNO
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: -1005.17393047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 0.6376 -0.4789 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1006 -135.4774 -143.1919 1.6950 10.4585 -8.0660

JOB |

Energies

Energy Value Units
SCF Done: -1005.17393047 Eh
Zero-point correction 0.366531 Eh
Thermal correction to Energy 0.387559 Eh
Thermal correction to Enthalpy 0.388503 Eh
Thermal correction to Gibbs Free Energy 0.317818 Eh
Sum of electronic and zero-point Energies -1004.807399 Eh
Sum of electronic and thermal Energies -1004.786371 Eh
Sum of electronic and thermal Enthalpies -1004.785427 Eh
Sum of electronic and thermal Free Energies -1004.856113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9929 0.6376 -0.4789 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1006 -135.4774 -143.1919 1.6950 10.4585 -8.0660

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