GENERAL INFO

Title: 21__f_dimetriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477529
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BF2N3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -544.922200989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8965 6.2790 2.9826 7.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5509 -40.2433 -58.8741 14.5320 4.9382 6.3353

JOB |

Energies

Energy Value Units
SCF Done: -544.922200816 Eh

Energy Value Units
HF -544.9222008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8976 6.2791 2.9830 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5633 -40.2383 -58.8716 14.5353 4.9377 6.3345

JOB |

Energies

Energy Value Units
SCF Done: -544.922200816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8976 6.2791 2.9830 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5633 -40.2383 -58.8716 14.5353 4.9377 6.3345

JOB |

Energies

Energy Value Units
SCF Done: -544.922200816 Eh
Zero-point correction 0.115208 Eh
Thermal correction to Energy 0.125097 Eh
Thermal correction to Enthalpy 0.126042 Eh
Thermal correction to Gibbs Free Energy 0.078901 Eh
Sum of electronic and zero-point Energies -544.806993 Eh
Sum of electronic and thermal Energies -544.797103 Eh
Sum of electronic and thermal Enthalpies -544.796159 Eh
Sum of electronic and thermal Free Energies -544.843300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8976 6.2791 2.9829 7.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5633 -40.2383 -58.8716 14.5353 4.9377 6.3345

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