GENERAL INFO

Title: 12__h_fnmeimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477989
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BFN2
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

JOB |

Energies

Energy Value Units
SCF Done: -391.339432677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2067 2.6401 -1.0626 6.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4556 -57.9887 -51.8945 -11.5525 5.3793 2.7439

JOB |

Energies

Energy Value Units
SCF Done: -391.339432677 Eh
Zero-point correction 0.118189 Eh
Thermal correction to Energy 0.125979 Eh
Thermal correction to Enthalpy 0.126923 Eh
Thermal correction to Gibbs Free Energy 0.085814 Eh
Sum of electronic and zero-point Energies -391.221244 Eh
Sum of electronic and thermal Energies -391.213453 Eh
Sum of electronic and thermal Enthalpies -391.212509 Eh
Sum of electronic and thermal Free Energies -391.253618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2067 2.6401 -1.0626 6.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4556 -57.9887 -51.8945 -11.5525 5.3793 2.7439

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