GENERAL INFO

Title: 20__f_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BF2N3
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: -506.734358350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7564 2.3441 -0.9676 8.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6038 -63.7793 -57.2098 -17.1975 7.4185 3.1717

JOB |

Energies


Energy Value Units
HF -506.7343584 Eh

JOB |

Energies

Energy Value Units
SCF Done: -506.734358350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7564 2.3441 -0.9676 8.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6038 -63.7793 -57.2098 -17.1975 7.4185 3.1717

JOB |

Energies

Energy Value Units
SCF Done: -506.734358350 Eh
Zero-point correction 0.102897 Eh
Thermal correction to Energy 0.111075 Eh
Thermal correction to Enthalpy 0.112020 Eh
Thermal correction to Gibbs Free Energy 0.068807 Eh
Sum of electronic and zero-point Energies -506.631461 Eh
Sum of electronic and thermal Energies -506.623283 Eh
Sum of electronic and thermal Enthalpies -506.622339 Eh
Sum of electronic and thermal Free Energies -506.665551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7564 2.3441 -0.9676 8.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6038 -63.7793 -57.2098 -17.1975 7.4185 3.1717

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