GENERAL INFO

Title: Methyl_tBuPhenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193263
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C15H24O
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: -660.828368903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2408 0.0492 0.0189 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8005 -96.8058 -104.3719 -4.4592 0.0137 0.0426

JOB |

Energies

Energy Value Units
SCF Done: -660.828368903 Eh
Zero-point correction 0.354313 Eh
Thermal correction to Energy 0.382307 Eh
Thermal correction to Enthalpy 0.383489 Eh
Thermal correction to Gibbs Free Energy 0.296192 Eh
Sum of electronic and zero-point Energies -660.474055 Eh
Sum of electronic and thermal Energies -660.446062 Eh
Sum of electronic and thermal Enthalpies -660.444880 Eh
Sum of electronic and thermal Free Energies -660.532177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2408 0.0492 0.0189 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8005 -96.8058 -104.3719 -4.4592 0.0137 0.0426

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