GENERAL INFO

Title: 10__h_dimethylimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477542
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H9BN2
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: -330.274412503 Eh

Energy Value Units
HF -330.2744125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2149 5.8476 -0.6546 6.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0145 -35.7296 -47.2449 10.6863 -0.6682 -0.2858

JOB |

Energies

Energy Value Units
SCF Done: -330.274412503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2149 5.8476 -0.6546 6.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0145 -35.7296 -47.2449 10.6863 -0.6682 -0.2858

JOB |

Energies

Energy Value Units
SCF Done: -330.274412503 Eh
Zero-point correction 0.138452 Eh
Thermal correction to Energy 0.146924 Eh
Thermal correction to Enthalpy 0.147868 Eh
Thermal correction to Gibbs Free Energy 0.105248 Eh
Sum of electronic and zero-point Energies -330.135961 Eh
Sum of electronic and thermal Energies -330.127488 Eh
Sum of electronic and thermal Enthalpies -330.126544 Eh
Sum of electronic and thermal Free Energies -330.169165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2149 5.8476 -0.6546 6.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0145 -35.7296 -47.2449 10.6863 -0.6682 -0.2858

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