GENERAL INFO

Title: 8__h_meimidazolol_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477659
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN2O
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: -366.606938437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0289 5.8709 -3.3394 12.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0711 -25.2257 -30.4617 8.3056 -7.6762 3.7007

JOB |

Energies

Energy Value Units
SCF Done: -366.606938437 Eh
Zero-point correction 0.130137 Eh
Thermal correction to Energy 0.138036 Eh
Thermal correction to Enthalpy 0.138980 Eh
Thermal correction to Gibbs Free Energy 0.098419 Eh
Sum of electronic and zero-point Energies -366.476802 Eh
Sum of electronic and thermal Energies -366.468902 Eh
Sum of electronic and thermal Enthalpies -366.467958 Eh
Sum of electronic and thermal Free Energies -366.508520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0289 5.8709 -3.3394 12.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0711 -25.2257 -30.4617 8.3056 -7.6762 3.7007

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