GENERAL INFO

Title: 78__tbu_naphthalene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477930
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H32BN
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: -860.933945466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2001 5.4519 -1.5458 9.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9981 -118.9614 -149.3776 8.9329 -1.0980 -1.2224

JOB |

Energies

Energy Value Units
SCF Done: -860.933945466 Eh
Zero-point correction 0.483518 Eh
Thermal correction to Energy 0.506444 Eh
Thermal correction to Enthalpy 0.507388 Eh
Thermal correction to Gibbs Free Energy 0.434406 Eh
Sum of electronic and zero-point Energies -860.450427 Eh
Sum of electronic and thermal Energies -860.427502 Eh
Sum of electronic and thermal Enthalpies -860.426557 Eh
Sum of electronic and thermal Free Energies -860.499539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2001 5.4519 -1.5458 9.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9981 -118.9614 -149.3776 8.9329 -1.0980 -1.2224

Report data Creative Commons License
This HTML file Creative Commons License