GENERAL INFO

Title: 12__h_fnmeimidazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477765
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BFN2
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: -390.886194869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2713 6.0252 -5.2473 19.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4358 -46.4301 -66.5127 17.4910 -24.8332 4.8700

JOB |

Energies

Energy Value Units
SCF Done: -390.886194869 Eh
Zero-point correction 0.109674 Eh
Thermal correction to Energy 0.117766 Eh
Thermal correction to Enthalpy 0.118710 Eh
Thermal correction to Gibbs Free Energy 0.076928 Eh
Sum of electronic and zero-point Energies -390.776521 Eh
Sum of electronic and thermal Energies -390.768429 Eh
Sum of electronic and thermal Enthalpies -390.767484 Eh
Sum of electronic and thermal Free Energies -390.809267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2713 6.0251 -5.2473 19.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4358 -46.4301 -66.5127 17.4910 -24.8332 4.8700

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