GENERAL INFO

Title: 76__me_naphthalene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478014
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H20BN
Calculation type: Geometry optimization TS
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -625.057828650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3351 -2.0058 1.0810 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0035 -86.8258 -103.1718 0.1429 2.8981 -1.9457

JOB |

Energies

Energy Value Units
SCF Done: -625.057828650 Eh
Zero-point correction 0.306118 Eh
Thermal correction to Energy 0.321837 Eh
Thermal correction to Enthalpy 0.322782 Eh
Thermal correction to Gibbs Free Energy 0.264966 Eh
Sum of electronic and zero-point Energies -624.751710 Eh
Sum of electronic and thermal Energies -624.735991 Eh
Sum of electronic and thermal Enthalpies -624.735047 Eh
Sum of electronic and thermal Free Energies -624.792863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3351 -2.0058 1.0810 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0035 -86.8258 -103.1718 0.1429 2.8981 -1.9457

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