GENERAL INFO

Title: 37__cf3_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477723
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H5BF6N3
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: -981.845721216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4339 11.6910 -3.8158 20.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5112 -132.8930 -108.6931 -34.7372 17.3822 15.4048

JOB |

Energies

Energy Value Units
SCF Done: -981.845721216 Eh
Zero-point correction 0.119787 Eh
Thermal correction to Energy 0.133796 Eh
Thermal correction to Enthalpy 0.134741 Eh
Thermal correction to Gibbs Free Energy 0.076924 Eh
Sum of electronic and zero-point Energies -981.725934 Eh
Sum of electronic and thermal Energies -981.711925 Eh
Sum of electronic and thermal Enthalpies -981.710981 Eh
Sum of electronic and thermal Free Energies -981.768798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4339 11.6910 -3.8158 20.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5112 -132.8930 -108.6931 -34.7372 17.3822 15.4048

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