GENERAL INFO

Title: 21__f_dimetriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477863
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BF2N3
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: -546.102176401 Eh

Energy Value Units
HF -546.1021764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7121 6.3565 -3.4271 11.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7240 -83.3571 -65.1688 -26.2409 16.4882 8.6295

JOB |

Energies

Energy Value Units
SCF Done: -546.102192502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7123 6.4531 -3.2538 11.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8429 -83.7569 -64.8217 -26.5807 15.8530 8.3862

JOB |

Energies

Energy Value Units
SCF Done: -546.102263803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7188 6.3615 -3.4293 11.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7347 -83.3749 -65.1735 -26.2584 16.4992 8.6387

JOB |

Energies

Energy Value Units
SCF Done: -546.102263803 Eh
Zero-point correction 0.137744 Eh
Thermal correction to Energy 0.147876 Eh
Thermal correction to Enthalpy 0.148820 Eh
Thermal correction to Gibbs Free Energy 0.101362 Eh
Sum of electronic and zero-point Energies -545.964520 Eh
Sum of electronic and thermal Energies -545.954388 Eh
Sum of electronic and thermal Enthalpies -545.953444 Eh
Sum of electronic and thermal Free Energies -546.000902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7188 6.3615 -3.4293 11.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7347 -83.3749 -65.1735 -26.2584 16.4992 8.6387

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