GENERAL INFO

Title: 11__h_nmeimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BN2
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: -290.952883107 Eh

Energy Value Units
HF -290.9528831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7627 5.9039 0.1510 6.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3048 -28.2138 -41.8269 10.4847 1.0932 0.1182

JOB |

Energies

Energy Value Units
SCF Done: -290.952883107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7627 5.9039 0.1510 6.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3048 -28.2138 -41.8269 10.4847 1.0932 0.1182

JOB |

Energies

Energy Value Units
SCF Done: -290.952883107 Eh
Zero-point correction 0.110779 Eh
Thermal correction to Energy 0.117594 Eh
Thermal correction to Enthalpy 0.118538 Eh
Thermal correction to Gibbs Free Energy 0.079974 Eh
Sum of electronic and zero-point Energies -290.842104 Eh
Sum of electronic and thermal Energies -290.835289 Eh
Sum of electronic and thermal Enthalpies -290.834345 Eh
Sum of electronic and thermal Free Energies -290.872909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7627 5.9039 0.1510 6.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3048 -28.2138 -41.8269 10.4847 1.0932 0.1182

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