GENERAL INFO

Title: 25__f_cnmetriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477526
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H3BF2N4
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: -597.821839909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1811 3.3891 -1.2891 4.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149

JOB |

Energies

Energy Value Units
SCF Done: -597.821839909 Eh

Energy Value Units
HF -597.8218399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1811 3.3891 -1.2891 4.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149

JOB |

Energies

Energy Value Units
SCF Done: -597.821839910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1811 3.3891 -1.2891 4.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149

JOB |

Energies

Energy Value Units
SCF Done: -597.821839910 Eh
Zero-point correction 0.086139 Eh
Thermal correction to Energy 0.096028 Eh
Thermal correction to Enthalpy 0.096972 Eh
Thermal correction to Gibbs Free Energy 0.049621 Eh
Sum of electronic and zero-point Energies -597.735700 Eh
Sum of electronic and thermal Energies -597.725812 Eh
Sum of electronic and thermal Enthalpies -597.724868 Eh
Sum of electronic and thermal Free Energies -597.772219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1811 3.3891 -1.2891 4.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149

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