GENERAL INFO

Title: 75__h_naphthalene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477662
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H15BN
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -545.655674330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3067 -0.0413 0.6304 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3508 -65.6705 -80.2328 -2.4002 3.3813 0.7306

JOB |

Energies

Energy Value Units
SCF Done: -545.655674330 Eh
Zero-point correction 0.248910 Eh
Thermal correction to Energy 0.261086 Eh
Thermal correction to Enthalpy 0.262030 Eh
Thermal correction to Gibbs Free Energy 0.211537 Eh
Sum of electronic and zero-point Energies -545.406765 Eh
Sum of electronic and thermal Energies -545.394589 Eh
Sum of electronic and thermal Enthalpies -545.393644 Eh
Sum of electronic and thermal Free Energies -545.444137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3067 -0.0413 0.6304 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3507 -65.6705 -80.2328 -2.4002 3.3813 0.7306

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