GENERAL INFO

Title: 21__f_dimetriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477641
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BF2N3
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: -545.329215771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3321 8.2537 2.2124 14.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7251 -28.0698 -46.1502 14.1319 3.3162 8.4824

JOB |

Energies

Energy Value Units
SCF Done: -545.329215771 Eh
Zero-point correction 0.130005 Eh
Thermal correction to Energy 0.139729 Eh
Thermal correction to Enthalpy 0.140673 Eh
Thermal correction to Gibbs Free Energy 0.094215 Eh
Sum of electronic and zero-point Energies -545.199211 Eh
Sum of electronic and thermal Energies -545.189486 Eh
Sum of electronic and thermal Enthalpies -545.188542 Eh
Sum of electronic and thermal Free Energies -545.235001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3321 8.2537 2.2124 14.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7251 -28.0698 -46.1502 14.1319 3.3162 8.4824

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