GENERAL INFO

Title: 10__h_dimethylimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477988
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H11BN2
Calculation type: Geometry optimization TS
Method(s): wb97xd
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: -331.426018960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9874 4.3894 -1.9478 7.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4211 -57.5950 -53.4760 -13.1247 5.3901 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -331.426018960 Eh
Zero-point correction 0.153849 Eh
Thermal correction to Energy 0.162485 Eh
Thermal correction to Enthalpy 0.163430 Eh
Thermal correction to Gibbs Free Energy 0.120830 Eh
Sum of electronic and zero-point Energies -331.272170 Eh
Sum of electronic and thermal Energies -331.263534 Eh
Sum of electronic and thermal Enthalpies -331.262589 Eh
Sum of electronic and thermal Free Energies -331.305189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9874 4.3894 -1.9478 7.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4210 -57.5950 -53.4760 -13.1247 5.3901 0.5596

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