GENERAL INFO

Title: 100__tbu_naphtoxanthene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477597
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C28H32BNO
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: -1241.04012885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 0.0833 0.1060 1.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7357 -178.6741 -187.1947 -0.0973 7.6896 -8.4676

JOB |

Energies

Energy Value Units
SCF Done: -1241.04012885 Eh
Zero-point correction 0.538406 Eh
Thermal correction to Energy 0.566689 Eh
Thermal correction to Enthalpy 0.567633 Eh
Thermal correction to Gibbs Free Energy 0.483191 Eh
Sum of electronic and zero-point Energies -1240.501723 Eh
Sum of electronic and thermal Energies -1240.473440 Eh
Sum of electronic and thermal Enthalpies -1240.472495 Eh
Sum of electronic and thermal Free Energies -1240.556938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 0.0833 0.1060 1.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7357 -178.6741 -187.1947 -0.0973 7.6896 -8.4676

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