GENERAL INFO

Title: Methyl_iPrPhenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193262
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C13H20O
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: -582.269442207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9029 -0.1130 -0.1089 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5630 -83.2281 -90.6727 -4.3998 -0.8839 1.6817

JOB |

Energies

Energy Value Units
SCF Done: -582.269442207 Eh
Zero-point correction 0.298371 Eh
Thermal correction to Energy 0.322357 Eh
Thermal correction to Enthalpy 0.323539 Eh
Thermal correction to Gibbs Free Energy 0.244294 Eh
Sum of electronic and zero-point Energies -581.971072 Eh
Sum of electronic and thermal Energies -581.947085 Eh
Sum of electronic and thermal Enthalpies -581.945903 Eh
Sum of electronic and thermal Free Energies -582.025148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9029 -0.1130 -0.1089 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5630 -83.2281 -90.6727 -4.3998 -0.8838 1.6817

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