GENERAL INFO

Title: 78__tbu_naphthalene_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477707
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C20H31BN
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: -860.175642635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4257 6.2295 -1.7121 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0739 -95.5369 -130.2139 5.5277 -1.2705 -3.4882

JOB |

Energies

Energy Value Units
SCF Done: -860.175642635 Eh
Zero-point correction 0.479679 Eh
Thermal correction to Energy 0.501804 Eh
Thermal correction to Enthalpy 0.502748 Eh
Thermal correction to Gibbs Free Energy 0.432719 Eh
Sum of electronic and zero-point Energies -859.695963 Eh
Sum of electronic and thermal Energies -859.673839 Eh
Sum of electronic and thermal Enthalpies -859.672895 Eh
Sum of electronic and thermal Free Energies -859.742923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4257 6.2295 -1.7121 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0740 -95.5369 -130.2139 5.5277 -1.2705 -3.4882

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