GENERAL INFO

Title: Adduct_Methanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193291
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H41FeNO2P2
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: -1721.35503657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.8769 -3.4879 6.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5377 -179.2577 -181.3349 0.0008 0.0000 -3.7691

JOB |

Energies

Energy Value Units
SCF Done: -1721.35503657 Eh
Zero-point correction 0.568101 Eh
Thermal correction to Energy 0.617054 Eh
Thermal correction to Enthalpy 0.618236 Eh
Thermal correction to Gibbs Free Energy 0.487462 Eh
Sum of electronic and zero-point Energies -1720.786936 Eh
Sum of electronic and thermal Energies -1720.737983 Eh
Sum of electronic and thermal Enthalpies -1720.736801 Eh
Sum of electronic and thermal Free Energies -1720.867575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.8769 -3.4879 6.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5377 -179.2577 -181.3349 0.0008 0.0000 -3.7691

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