GENERAL INFO

Title: 27__f_fmetriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477530
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H3BF3N3
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: -604.829943075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1910 5.1120 1.1172 5.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9412 -40.3732 -62.1697 10.0383 -0.2519 0.2751

JOB |

Energies

Energy Value Units
SCF Done: -604.829942750 Eh

Energy Value Units
HF -604.8299427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 5.1088 1.1194 5.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9719 -40.3721 -62.1896 10.0364 -0.2177 0.2898

JOB |

Energies

Energy Value Units
SCF Done: -604.829942750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 5.1088 1.1194 5.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9719 -40.3721 -62.1896 10.0364 -0.2177 0.2898

JOB |

Energies

Energy Value Units
SCF Done: -604.829942750 Eh
Zero-point correction 0.079548 Eh
Thermal correction to Energy 0.088557 Eh
Thermal correction to Enthalpy 0.089501 Eh
Thermal correction to Gibbs Free Energy 0.044058 Eh
Sum of electronic and zero-point Energies -604.750394 Eh
Sum of electronic and thermal Energies -604.741386 Eh
Sum of electronic and thermal Enthalpies -604.740441 Eh
Sum of electronic and thermal Free Energies -604.785885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 5.1088 1.1194 5.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9719 -40.3721 -62.1896 10.0364 -0.2177 0.2898

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