GENERAL INFO

Title: 7__f_nmeimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477646
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BF2N2
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: -490.013827110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9278 2.3798 -0.4413 8.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2851 -35.6293 -47.6317 -0.9421 0.2460 -2.2515

JOB |

Energies

Energy Value Units
SCF Done: -490.013827110 Eh
Zero-point correction 0.113996 Eh
Thermal correction to Energy 0.122275 Eh
Thermal correction to Enthalpy 0.123219 Eh
Thermal correction to Gibbs Free Energy 0.080121 Eh
Sum of electronic and zero-point Energies -489.899831 Eh
Sum of electronic and thermal Energies -489.891552 Eh
Sum of electronic and thermal Enthalpies -489.890608 Eh
Sum of electronic and thermal Free Energies -489.933706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9278 2.3798 -0.4413 8.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2851 -35.6293 -47.6316 -0.9421 0.2460 -2.2515

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