GENERAL INFO

Title: Protonation_ax_with_formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C12H18N2O3
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -802.804812780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 -6.1362 2.9739 6.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5270 -125.6178 -92.5328 -10.5264 2.6334 6.7509

JOB |

Energies

Energy Value Units
SCF Done: -802.804636767 Eh
Zero-point correction 0.292016 Eh
Thermal correction to Energy 0.315668 Eh
Thermal correction to Enthalpy 0.316849 Eh
Thermal correction to Gibbs Free Energy 0.236466 Eh
Sum of electronic and zero-point Energies -802.512620 Eh
Sum of electronic and thermal Energies -802.488969 Eh
Sum of electronic and thermal Enthalpies -802.487787 Eh
Sum of electronic and thermal Free Energies -802.568171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1203 -5.8484 2.8149 6.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8709 -125.2809 -92.5936 -10.4900 2.5905 6.6543

Report data Creative Commons License
This HTML file Creative Commons License