GENERAL INFO

Title: 21__f_dimetriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BF2N3
Calculation type: Geometry optimization TS
Method(s): wb97xd
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: -546.056039828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0857 1.8218 -0.4283 8.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5874 -68.3991 -62.4874 -17.9610 7.5748 1.9259

JOB |

Energies

Energy Value Units
SCF Done: -546.056039828 Eh
Zero-point correction 0.130776 Eh
Thermal correction to Energy 0.140563 Eh
Thermal correction to Enthalpy 0.141507 Eh
Thermal correction to Gibbs Free Energy 0.095127 Eh
Sum of electronic and zero-point Energies -545.925264 Eh
Sum of electronic and thermal Energies -545.915477 Eh
Sum of electronic and thermal Enthalpies -545.914533 Eh
Sum of electronic and thermal Free Energies -545.960913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0857 1.8218 -0.4283 8.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5874 -68.3991 -62.4874 -17.9610 7.5748 1.9259

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