GENERAL INFO

Title: 76__me_naphthalene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477902
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H20BN
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: -625.069480744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4684 -2.1863 4.5367 9.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1692 -83.8726 -100.0547 19.5107 -15.1434 -11.7477

JOB |

Energies

Energy Value Units
SCF Done: -625.069480744 Eh
Zero-point correction 0.312478 Eh
Thermal correction to Energy 0.327985 Eh
Thermal correction to Enthalpy 0.328929 Eh
Thermal correction to Gibbs Free Energy 0.271173 Eh
Sum of electronic and zero-point Energies -624.757003 Eh
Sum of electronic and thermal Energies -624.741496 Eh
Sum of electronic and thermal Enthalpies -624.740551 Eh
Sum of electronic and thermal Free Energies -624.798308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4684 -2.1863 4.5367 9.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1692 -83.8726 -100.0547 19.5107 -15.1434 -11.7477

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