GENERAL INFO

Title: Adduct_Methyl_tBuPhenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193292
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C32H61FeNO2P2
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: -2266.51256771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2358 -0.3665 6.5602 13.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8192 -236.2117 -264.8985 0.2528 9.4395 1.1761

JOB |

Energies

Energy Value Units
SCF Done: -2266.51256771 Eh
Zero-point correction 0.873904 Eh
Thermal correction to Energy 0.946134 Eh
Thermal correction to Enthalpy 0.947316 Eh
Thermal correction to Gibbs Free Energy 0.767926 Eh
Sum of electronic and zero-point Energies -2265.638664 Eh
Sum of electronic and thermal Energies -2265.566433 Eh
Sum of electronic and thermal Enthalpies -2265.565252 Eh
Sum of electronic and thermal Free Energies -2265.744642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2358 -0.3665 6.5602 13.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8192 -236.2117 -264.8985 0.2528 9.4395 1.1761

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