GENERAL INFO

Title: /IL System TS3 Choline-to-Imidazolate PT Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501147
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C9H17N3O3
Calculation type: Geometry optimization TS
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -743.309500382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0582 7.1320 -4.4586 18.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1665 -98.3579 -88.3846 -3.7453 7.1389 6.0121

JOB |

Energies

Energy Value Units
SCF Done: -743.309500382 Eh
Zero-point correction 0.264367 Eh
Thermal correction to Energy 0.281690 Eh
Thermal correction to Enthalpy 0.282634 Eh
Thermal correction to Gibbs Free Energy 0.216305 Eh
Sum of electronic and zero-point Energies -743.045134 Eh
Sum of electronic and thermal Energies -743.027811 Eh
Sum of electronic and thermal Enthalpies -743.026866 Eh
Sum of electronic and thermal Free Energies -743.093196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0582 7.1319 -4.4586 18.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1665 -98.3579 -88.3846 -3.7453 7.1389 6.0121

Report data Creative Commons License
This HTML file Creative Commons License