GENERAL INFO

Title: 101__bicyclo_naphtoxanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477829
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H30BNO
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: -1239.78476371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6485 11.6665 -2.7284 14.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6397 -137.5806 -194.9304 -7.1520 2.5455 -2.9168

JOB |

Energies

Energy Value Units
SCF Done: -1239.78476371 Eh
Zero-point correction 0.523667 Eh
Thermal correction to Energy 0.548033 Eh
Thermal correction to Enthalpy 0.548977 Eh
Thermal correction to Gibbs Free Energy 0.471457 Eh
Sum of electronic and zero-point Energies -1239.261097 Eh
Sum of electronic and thermal Energies -1239.236731 Eh
Sum of electronic and thermal Enthalpies -1239.235786 Eh
Sum of electronic and thermal Free Energies -1239.313307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6485 11.6665 -2.7284 14.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6397 -137.5806 -194.9304 -7.1520 2.5455 -2.9168

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