GENERAL INFO

Title: 11__h_nmeimidazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477773
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN2
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: -291.640934385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2781 6.1721 -6.6897 20.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3310 -43.5639 -61.1726 16.6927 -25.2149 3.8725

JOB |

Energies

Energy Value Units
SCF Done: -291.640934385 Eh
Zero-point correction 0.117554 Eh
Thermal correction to Energy 0.124816 Eh
Thermal correction to Enthalpy 0.125760 Eh
Thermal correction to Gibbs Free Energy 0.086262 Eh
Sum of electronic and zero-point Energies -291.523380 Eh
Sum of electronic and thermal Energies -291.516118 Eh
Sum of electronic and thermal Enthalpies -291.515174 Eh
Sum of electronic and thermal Free Energies -291.554672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2781 6.1721 -6.6897 20.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3310 -43.5639 -61.1726 16.6927 -25.2149 3.8725

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