GENERAL INFO

Title: 9__tbu_nmeimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477598
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H23BN2
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: -605.467937820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 4.2658 -3.0015 5.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5273 -93.0820 -95.1729 8.7244 -3.9065 -2.7510

JOB |

Energies

Energy Value Units
SCF Done: -605.467937820 Eh
Zero-point correction 0.338918 Eh
Thermal correction to Energy 0.356751 Eh
Thermal correction to Enthalpy 0.357695 Eh
Thermal correction to Gibbs Free Energy 0.293763 Eh
Sum of electronic and zero-point Energies -605.129020 Eh
Sum of electronic and thermal Energies -605.111187 Eh
Sum of electronic and thermal Enthalpies -605.110243 Eh
Sum of electronic and thermal Free Energies -605.174174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 4.2658 -3.0015 5.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5273 -93.0820 -95.1729 8.7244 -3.9065 -2.7510

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