GENERAL INFO

Title: 21__f_dimetriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477751
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BF2N3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -545.611369089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2853 6.0314 -5.6601 19.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4795 -51.7426 -83.3403 17.0630 -27.7421 8.3189

JOB |

Energies

Energy Value Units
SCF Done: -545.611369089 Eh
Zero-point correction 0.123182 Eh
Thermal correction to Energy 0.133254 Eh
Thermal correction to Enthalpy 0.134198 Eh
Thermal correction to Gibbs Free Energy 0.086780 Eh
Sum of electronic and zero-point Energies -545.488187 Eh
Sum of electronic and thermal Energies -545.478115 Eh
Sum of electronic and thermal Enthalpies -545.477171 Eh
Sum of electronic and thermal Free Energies -545.524590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2853 6.0314 -5.6601 19.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4795 -51.7426 -83.3403 17.0630 -27.7422 8.3189

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