GENERAL INFO

Title: 7__f_nmeimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477534
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H5BF2N2
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: -489.594369368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6635 6.2877 -0.5478 7.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0326 -37.8676 -52.1653 13.0622 -2.4431 0.2298

JOB |

Energies

Energy Value Units
SCF Done: -489.594369368 Eh
Zero-point correction 0.099794 Eh
Thermal correction to Energy 0.108078 Eh
Thermal correction to Enthalpy 0.109022 Eh
Thermal correction to Gibbs Free Energy 0.065524 Eh
Sum of electronic and zero-point Energies -489.494576 Eh
Sum of electronic and thermal Energies -489.486291 Eh
Sum of electronic and thermal Enthalpies -489.485347 Eh
Sum of electronic and thermal Free Energies -489.528845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6635 6.2877 -0.5478 7.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0325 -37.8677 -52.1653 13.0622 -2.4431 0.2298

Report data Creative Commons License
This HTML file Creative Commons License