GENERAL INFO

Title: 37__cf3_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477947
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H6BF6N3
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: -982.254779657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9996 2.8249 -1.2284 7.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2164 -102.3945 -94.9269 -18.5261 8.5338 3.5732

JOB |

Energies

Energy Value Units
SCF Done: -982.254779657 Eh
Zero-point correction 0.127151 Eh
Thermal correction to Energy 0.141206 Eh
Thermal correction to Enthalpy 0.142150 Eh
Thermal correction to Gibbs Free Energy 0.083515 Eh
Sum of electronic and zero-point Energies -982.127629 Eh
Sum of electronic and thermal Energies -982.113574 Eh
Sum of electronic and thermal Enthalpies -982.112630 Eh
Sum of electronic and thermal Free Energies -982.171265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9996 2.8249 -1.2284 7.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2164 -102.3945 -94.9269 -18.5261 8.5338 3.5732

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