GENERAL INFO

Title: 75__h_naphthalene_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477884
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H16BN
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: -546.432330807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8493 6.8132 0.7516 9.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9714 -101.6032 -88.5829 -0.1789 1.7256 -0.4845

JOB |

Energies

Energy Value Units
SCF Done: -546.432330807 Eh
Zero-point correction 0.255167 Eh
Thermal correction to Energy 0.267782 Eh
Thermal correction to Enthalpy 0.268726 Eh
Thermal correction to Gibbs Free Energy 0.216554 Eh
Sum of electronic and zero-point Energies -546.177164 Eh
Sum of electronic and thermal Energies -546.164549 Eh
Sum of electronic and thermal Enthalpies -546.163605 Eh
Sum of electronic and thermal Free Energies -546.215777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8493 6.8132 0.7516 9.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9714 -101.6032 -88.5829 -0.1789 1.7256 -0.4845

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