GENERAL INFO

Title: Concerted_proton_transfer_with_morpholine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193641
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C7H18N2O2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 373.150 K
Pressure 30.00000 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: -537.153932163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4619 5.0232 0.0246 6.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4653 -79.0321 -62.4599 -16.9487 0.4846 0.7049

JOB |

Energies

Energy Value Units
SCF Done: -537.153932163 Eh
Zero-point correction 0.255867 Eh
Thermal correction to Energy 0.274273 Eh
Thermal correction to Enthalpy 0.275455 Eh
Thermal correction to Gibbs Free Energy 0.208182 Eh
Sum of electronic and zero-point Energies -536.898065 Eh
Sum of electronic and thermal Energies -536.879659 Eh
Sum of electronic and thermal Enthalpies -536.878478 Eh
Sum of electronic and thermal Free Energies -536.945750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4619 5.0232 0.0246 6.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4653 -79.0321 -62.4599 -16.9487 0.4846 0.7049

JOB |

Energies

Energy Value Units
SCF Done: -537.165584059 Eh
Zero-point correction 0.255878 Eh
Thermal correction to Energy 0.274222 Eh
Thermal correction to Enthalpy 0.275404 Eh
Thermal correction to Gibbs Free Energy 0.208468 Eh
Sum of electronic and zero-point Energies -536.909706 Eh
Sum of electronic and thermal Energies -536.891362 Eh
Sum of electronic and thermal Enthalpies -536.890180 Eh
Sum of electronic and thermal Free Energies -536.957116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7615 4.8591 0.1047 6.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1208 -79.3359 -62.4026 -16.6603 0.2824 0.4572

Report data Creative Commons License
This HTML file Creative Commons License