GENERAL INFO

Title: /IL System R2 Choline-to-Imidazolate PT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501146
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C9H17N3O3
Calculation type: Geometry optimization Minimum
Method(s): m06l
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: -743.311721467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4496 -0.6257 -2.7887 20.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5593 -87.7253 -89.8724 0.1104 -6.9946 1.8557

JOB |

Energies

Energy Value Units
SCF Done: -743.311721468 Eh
Zero-point correction 0.267985 Eh
Thermal correction to Energy 0.285629 Eh
Thermal correction to Enthalpy 0.286574 Eh
Thermal correction to Gibbs Free Energy 0.217998 Eh
Sum of electronic and zero-point Energies -743.043736 Eh
Sum of electronic and thermal Energies -743.026092 Eh
Sum of electronic and thermal Enthalpies -743.025148 Eh
Sum of electronic and thermal Free Energies -743.093724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4496 -0.6257 -2.7886 20.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5594 -87.7253 -89.8724 0.1104 -6.9946 1.8558

Report data Creative Commons License
This HTML file Creative Commons License