GENERAL INFO

Title: 100__tbu_naphtoxanthene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477931
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H34BNO
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: -1242.19917704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0974 11.8355 -2.0617 15.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3650 -136.9258 -203.3354 -5.9412 2.3950 -2.2815

JOB |

Energies

Energy Value Units
SCF Done: -1242.19917704 Eh
Zero-point correction 0.560293 Eh
Thermal correction to Energy 0.588819 Eh
Thermal correction to Enthalpy 0.589763 Eh
Thermal correction to Gibbs Free Energy 0.504039 Eh
Sum of electronic and zero-point Energies -1241.638884 Eh
Sum of electronic and thermal Energies -1241.610358 Eh
Sum of electronic and thermal Enthalpies -1241.609414 Eh
Sum of electronic and thermal Free Energies -1241.695138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0974 11.8355 -2.0617 15.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3651 -136.9258 -203.3354 -5.9412 2.3950 -2.2815

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