GENERAL INFO

Title: 8__h_meimidazolol_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477993
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H9BN2O
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: -367.333358022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5091 4.1843 -2.0794 6.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2881 -57.1336 -52.1015 -16.1986 8.3322 0.4233

JOB |

Energies

Energy Value Units
SCF Done: -367.333358022 Eh
Zero-point correction 0.130476 Eh
Thermal correction to Energy 0.138789 Eh
Thermal correction to Enthalpy 0.139733 Eh
Thermal correction to Gibbs Free Energy 0.097239 Eh
Sum of electronic and zero-point Energies -367.202882 Eh
Sum of electronic and thermal Energies -367.194569 Eh
Sum of electronic and thermal Enthalpies -367.193625 Eh
Sum of electronic and thermal Free Energies -367.236119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5091 4.1843 -2.0794 6.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2881 -57.1336 -52.1015 -16.1986 8.3322 0.4233

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