GENERAL INFO

Title: 9__tbu_nmeimidazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477932
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H25BN2
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: -606.662835390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3546 0.1969 -0.2935 12.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8545 -110.5860 -92.6176 -0.7212 3.0732 -0.5353

JOB |

Energies

Energy Value Units
SCF Done: -606.662835390 Eh
Zero-point correction 0.360501 Eh
Thermal correction to Energy 0.378241 Eh
Thermal correction to Enthalpy 0.379185 Eh
Thermal correction to Gibbs Free Energy 0.316611 Eh
Sum of electronic and zero-point Energies -606.302334 Eh
Sum of electronic and thermal Energies -606.284594 Eh
Sum of electronic and thermal Enthalpies -606.283650 Eh
Sum of electronic and thermal Free Energies -606.346225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3546 0.1969 -0.2935 12.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8545 -110.5860 -92.6176 -0.7212 3.0732 -0.5353

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