GENERAL INFO

Title: 33__perfluorophenyl_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477582
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H4BF10N3
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: -1761.40220817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 6.9648 1.2103 7.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8587 -153.5994 -166.2097 11.1794 -2.8420 3.9074

JOB |

Energies

Energy Value Units
SCF Done: -1761.40220817 Eh

Energy Value Units
HF -1761.4022082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 6.9648 1.2103 7.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8587 -153.5994 -166.2097 11.1794 -2.8420 3.9074

JOB |

Energies

Energy Value Units
SCF Done: -1761.40220817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 6.9648 1.2103 7.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8587 -153.5994 -166.2097 11.1794 -2.8420 3.9074

JOB |

Energies

Energy Value Units
SCF Done: -1761.40220817 Eh
Zero-point correction 0.183245 Eh
Thermal correction to Energy 0.208281 Eh
Thermal correction to Enthalpy 0.209225 Eh
Thermal correction to Gibbs Free Energy 0.125073 Eh
Sum of electronic and zero-point Energies -1761.218963 Eh
Sum of electronic and thermal Energies -1761.193928 Eh
Sum of electronic and thermal Enthalpies -1761.192983 Eh
Sum of electronic and thermal Free Energies -1761.277135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 6.9648 1.2103 7.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8587 -153.5994 -166.2097 11.1794 -2.8420 3.9074

Report data Creative Commons License
This HTML file Creative Commons License