GENERAL INFO

Title: 75__h_naphthalene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477996
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H16BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -546.409464133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -2.1322 0.8432 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5800 -73.0922 -87.9752 0.5286 -2.1604 -0.7996

JOB |

Energies

Energy Value Units
SCF Done: -546.409464133 Eh
Zero-point correction 0.248566 Eh
Thermal correction to Energy 0.261235 Eh
Thermal correction to Enthalpy 0.262179 Eh
Thermal correction to Gibbs Free Energy 0.208412 Eh
Sum of electronic and zero-point Energies -546.160898 Eh
Sum of electronic and thermal Energies -546.148229 Eh
Sum of electronic and thermal Enthalpies -546.147285 Eh
Sum of electronic and thermal Free Energies -546.201052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -2.1322 0.8432 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5800 -73.0922 -87.9752 0.5286 -2.1604 -0.7996

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