GENERAL INFO

Title: 25__f_cnmetriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477860
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H5BF2N4
Calculation type: Geometry optimization Minimum
Method(s): WB97XD 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: -598.999440874 Eh

Energy Value Units
HF -598.9994409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1531 7.5792 -5.3520 11.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3707 -89.8697 -74.0421 -19.4922 5.0666 14.2537

JOB |

Energies

Energy Value Units
SCF Done: -598.999448707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1615 7.5543 -5.3734 11.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3645 -89.7688 -74.1427 -19.5032 5.1041 14.3082

JOB |

Energies

Energy Value Units
SCF Done: -598.999534023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1565 7.5839 -5.3564 11.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3814 -89.8864 -74.0527 -19.5040 5.0740 14.2662

JOB |

Energies

Energy Value Units
SCF Done: -598.999534023 Eh
Zero-point correction 0.107987 Eh
Thermal correction to Energy 0.118385 Eh
Thermal correction to Enthalpy 0.119329 Eh
Thermal correction to Gibbs Free Energy 0.070607 Eh
Sum of electronic and zero-point Energies -598.891547 Eh
Sum of electronic and thermal Energies -598.881150 Eh
Sum of electronic and thermal Enthalpies -598.880205 Eh
Sum of electronic and thermal Free Energies -598.928927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1565 7.5839 -5.3564 11.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3814 -89.8864 -74.0527 -19.5040 5.0740 14.2662

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