GENERAL INFO

Title: 9__tbu_nmeimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477708
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H24BN2
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: -605.902571429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5622 0.4896 -1.2914 9.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7837 -90.3959 -78.0309 -0.9198 1.1533 -1.6822

JOB |

Energies

Energy Value Units
SCF Done: -605.902571429 Eh
Zero-point correction 0.354236 Eh
Thermal correction to Energy 0.371761 Eh
Thermal correction to Enthalpy 0.372706 Eh
Thermal correction to Gibbs Free Energy 0.310687 Eh
Sum of electronic and zero-point Energies -605.548336 Eh
Sum of electronic and thermal Energies -605.530810 Eh
Sum of electronic and thermal Enthalpies -605.529866 Eh
Sum of electronic and thermal Free Energies -605.591884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5622 0.4896 -1.2914 9.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7837 -90.3959 -78.0309 -0.9198 1.1533 -1.6822

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