GENERAL INFO

Title: 27__f_fmetriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477976
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BF3N3
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: -605.963043614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8040 3.4226 -1.5792 7.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4134 -71.5637 -61.6572 -14.6042 6.4246 5.5248

JOB |

Energies

Energy Value Units
SCF Done: -605.963043614 Eh
Zero-point correction 0.095032 Eh
Thermal correction to Energy 0.104004 Eh
Thermal correction to Enthalpy 0.104948 Eh
Thermal correction to Gibbs Free Energy 0.059951 Eh
Sum of electronic and zero-point Energies -605.868012 Eh
Sum of electronic and thermal Energies -605.859040 Eh
Sum of electronic and thermal Enthalpies -605.858096 Eh
Sum of electronic and thermal Free Energies -605.903093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8040 3.4226 -1.5792 7.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4134 -71.5637 -61.6572 -14.6042 6.4246 5.5248

Report data Creative Commons License
This HTML file Creative Commons License