GENERAL INFO

Title: Adduct_Methyl_iPrPhenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C30H57FeNO2P2
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: -2187.97562134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6451 5.5164 5.3206 10.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9754 -235.6393 -252.5970 13.3875 -11.0681 0.9870

JOB |

Energies

Energy Value Units
SCF Done: -2187.97562134 Eh
Zero-point correction 0.816390 Eh
Thermal correction to Energy 0.885402 Eh
Thermal correction to Enthalpy 0.886584 Eh
Thermal correction to Gibbs Free Energy 0.713436 Eh
Sum of electronic and zero-point Energies -2187.159232 Eh
Sum of electronic and thermal Energies -2187.090219 Eh
Sum of electronic and thermal Enthalpies -2187.089038 Eh
Sum of electronic and thermal Free Energies -2187.262185 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6452 5.5164 5.3206 10.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9754 -235.6393 -252.5970 13.3875 -11.0681 0.9870

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