GENERAL INFO

Title: Adduct_Morpholine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193642
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C21H46FeN2O2P2
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: -1893.29522220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -6.0066 7.1000 9.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6449 -225.3295 -199.6168 -2.6949 -3.4722 -2.1063

JOB |

Energies

Energy Value Units
SCF Done: -1893.29522220 Eh
Zero-point correction 0.650687 Eh
Thermal correction to Energy 0.703971 Eh
Thermal correction to Enthalpy 0.705153 Eh
Thermal correction to Gibbs Free Energy 0.565733 Eh
Sum of electronic and zero-point Energies -1892.644536 Eh
Sum of electronic and thermal Energies -1892.591251 Eh
Sum of electronic and thermal Enthalpies -1892.590070 Eh
Sum of electronic and thermal Free Energies -1892.729489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -6.0066 7.1000 9.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6449 -225.3295 -199.6168 -2.6949 -3.4722 -2.1063

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