GENERAL INFO

Title: Adduct_Methyl_MePhenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C26H49FeNO2P2
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: -2030.84011552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8759 4.0645 6.2492 8.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2356 -218.4841 -221.8775 18.8448 -7.4314 4.6847

JOB |

Energies

Energy Value Units
SCF Done: -2030.84011552 Eh
Zero-point correction 0.703422 Eh
Thermal correction to Energy 0.764658 Eh
Thermal correction to Enthalpy 0.765839 Eh
Thermal correction to Gibbs Free Energy 0.607289 Eh
Sum of electronic and zero-point Energies -2030.136693 Eh
Sum of electronic and thermal Energies -2030.075458 Eh
Sum of electronic and thermal Enthalpies -2030.074276 Eh
Sum of electronic and thermal Free Energies -2030.232826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8759 4.0645 6.2492 8.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2356 -218.4841 -221.8775 18.8448 -7.4314 4.6847

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