GENERAL INFO

Title: 12__h_fnmeimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477655
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: -390.604725267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3684 7.1755 -0.7039 13.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5306 -19.7530 -37.8090 9.9878 -1.9330 2.5390

JOB |

Energies

Energy Value Units
SCF Done: -390.604725267 Eh
Zero-point correction 0.117362 Eh
Thermal correction to Energy 0.124840 Eh
Thermal correction to Enthalpy 0.125784 Eh
Thermal correction to Gibbs Free Energy 0.085875 Eh
Sum of electronic and zero-point Energies -390.487363 Eh
Sum of electronic and thermal Energies -390.479886 Eh
Sum of electronic and thermal Enthalpies -390.478941 Eh
Sum of electronic and thermal Free Energies -390.518850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3685 7.1755 -0.7039 13.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5306 -19.7530 -37.8090 9.9878 -1.9330 2.5390

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