GENERAL INFO

Title: 27__f_fmetriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477752
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H4BF3N3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -605.525670185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8543 5.0271 -6.6564 20.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5202 -51.2566 -82.8386 12.0712 -32.4040 3.5191

JOB |

Energies

Energy Value Units
SCF Done: -605.525670185 Eh
Zero-point correction 0.087611 Eh
Thermal correction to Energy 0.096889 Eh
Thermal correction to Enthalpy 0.097834 Eh
Thermal correction to Gibbs Free Energy 0.052160 Eh
Sum of electronic and zero-point Energies -605.438059 Eh
Sum of electronic and thermal Energies -605.428781 Eh
Sum of electronic and thermal Enthalpies -605.427837 Eh
Sum of electronic and thermal Free Energies -605.473510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8543 5.0271 -6.6564 20.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5202 -51.2566 -82.8386 12.0712 -32.4040 3.5191

Report data Creative Commons License
This HTML file Creative Commons License