GENERAL INFO

Title: 33__perfluorophenyl_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477804
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H5BF10N3
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: -1762.13203037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9639 7.6939 -10.4850 22.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2863 -169.5766 -212.4079 23.4143 -38.4681 13.4497

JOB |

Energies

Energy Value Units
SCF Done: -1762.13203037 Eh
Zero-point correction 0.192008 Eh
Thermal correction to Energy 0.216910 Eh
Thermal correction to Enthalpy 0.217854 Eh
Thermal correction to Gibbs Free Energy 0.135671 Eh
Sum of electronic and zero-point Energies -1761.940023 Eh
Sum of electronic and thermal Energies -1761.915121 Eh
Sum of electronic and thermal Enthalpies -1761.914176 Eh
Sum of electronic and thermal Free Energies -1761.996359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9639 7.6939 -10.4850 22.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2863 -169.5766 -212.4079 23.4143 -38.4681 13.4497

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