GENERAL INFO

Title: Morpholine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C4H9NO
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

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: -287.626189587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0029 -0.4141 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2154 -38.3463 -40.3675 -0.0002 -0.0001 -3.4508

JOB |

Energies

Energy Value Units
SCF Done: -287.626189587 Eh
Zero-point correction 0.134374 Eh
Thermal correction to Energy 0.142486 Eh
Thermal correction to Enthalpy 0.143668 Eh
Thermal correction to Gibbs Free Energy 0.100944 Eh
Sum of electronic and zero-point Energies -287.491816 Eh
Sum of electronic and thermal Energies -287.483703 Eh
Sum of electronic and thermal Enthalpies -287.482522 Eh
Sum of electronic and thermal Free Energies -287.525245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0029 -0.4141 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2154 -38.3463 -40.3675 -0.0002 -0.0001 -3.4508

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