GENERAL INFO

Title: 27__f_fmetriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477642
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H4BF3N3
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: -605.224703315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6195 7.1496 -0.1081 13.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5928 -27.6839 -51.2371 11.1543 -1.6040 1.7404

JOB |

Energies

Energy Value Units
SCF Done: -605.224703315 Eh
Zero-point correction 0.094211 Eh
Thermal correction to Energy 0.103067 Eh
Thermal correction to Enthalpy 0.104011 Eh
Thermal correction to Gibbs Free Energy 0.059178 Eh
Sum of electronic and zero-point Energies -605.130492 Eh
Sum of electronic and thermal Energies -605.121636 Eh
Sum of electronic and thermal Enthalpies -605.120692 Eh
Sum of electronic and thermal Free Energies -605.165525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6195 7.1496 -0.1081 13.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5928 -27.6839 -51.2371 11.1543 -1.6040 1.7404

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