GENERAL INFO

Title: 23__f_clmetriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BClF2N3
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: -966.332742837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9857 3.1161 -1.4005 7.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7767 -77.1789 -69.0211 -15.8604 7.0609 4.1763

JOB |

Energies

Energy Value Units
SCF Done: -966.332742837 Eh
Zero-point correction 0.093529 Eh
Thermal correction to Energy 0.102807 Eh
Thermal correction to Enthalpy 0.103751 Eh
Thermal correction to Gibbs Free Energy 0.057789 Eh
Sum of electronic and zero-point Energies -966.239214 Eh
Sum of electronic and thermal Energies -966.229936 Eh
Sum of electronic and thermal Enthalpies -966.228992 Eh
Sum of electronic and thermal Free Energies -966.274953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9857 3.1161 -1.4005 7.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7767 -77.1789 -69.0211 -15.8604 7.0609 4.1763

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