GENERAL INFO

Title: 7__f_nmeimidazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477868
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BF2N2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -490.774636276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9507 3.6858 0.0472 14.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7209 -41.8642 -58.8627 -4.2787 -0.1495 -0.0817

JOB |

Energies

Energy Value Units
SCF Done: -490.774636276 Eh
Zero-point correction 0.121197 Eh
Thermal correction to Energy 0.129139 Eh
Thermal correction to Enthalpy 0.130083 Eh
Thermal correction to Gibbs Free Energy 0.087822 Eh
Sum of electronic and zero-point Energies -490.653439 Eh
Sum of electronic and thermal Energies -490.645497 Eh
Sum of electronic and thermal Enthalpies -490.644553 Eh
Sum of electronic and thermal Free Energies -490.686814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9507 3.6858 0.0472 14.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7209 -41.8642 -58.8627 -4.2787 -0.1495 -0.0817

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