GENERAL INFO

Title: Methanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: CH4O
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: -115.664545044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1041 -1.8737 -0.0003 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8945 -12.1553 -13.8905 2.5450 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -115.664545044 Eh
Zero-point correction 0.050928 Eh
Thermal correction to Energy 0.055434 Eh
Thermal correction to Enthalpy 0.056616 Eh
Thermal correction to Gibbs Free Energy 0.025207 Eh
Sum of electronic and zero-point Energies -115.613617 Eh
Sum of electronic and thermal Energies -115.609111 Eh
Sum of electronic and thermal Enthalpies -115.607929 Eh
Sum of electronic and thermal Free Energies -115.639338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1041 -1.8737 -0.0003 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8945 -12.1553 -13.8905 2.5450 -0.0002 0.0000

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