GENERAL INFO

Title: 11__h_nmeimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477997
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H9BN2
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: -292.104816838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1847 3.5696 -1.6765 7.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7745 -51.1950 -47.6277 -12.0273 5.2022 0.8220

JOB |

Energies

Energy Value Units
SCF Done: -292.104816838 Eh
Zero-point correction 0.126186 Eh
Thermal correction to Energy 0.133141 Eh
Thermal correction to Enthalpy 0.134086 Eh
Thermal correction to Gibbs Free Energy 0.095227 Eh
Sum of electronic and zero-point Energies -291.978630 Eh
Sum of electronic and thermal Energies -291.971675 Eh
Sum of electronic and thermal Enthalpies -291.970731 Eh
Sum of electronic and thermal Free Energies -292.009590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1847 3.5696 -1.6765 7.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7745 -51.1950 -47.6277 -12.0273 5.2022 0.8220

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