GENERAL INFO

Title: Methanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193720
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 50.00000 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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -115.662742120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0226 -1.7790 -0.0003 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8973 -12.1893 -13.8941 2.5222 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -115.662742120 Eh
Zero-point correction 0.050993 Eh
Thermal correction to Energy 0.055490 Eh
Thermal correction to Enthalpy 0.056672 Eh
Thermal correction to Gibbs Free Energy 0.025895 Eh
Sum of electronic and zero-point Energies -115.611749 Eh
Sum of electronic and thermal Energies -115.607252 Eh
Sum of electronic and thermal Enthalpies -115.606070 Eh
Sum of electronic and thermal Free Energies -115.636847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0226 -1.7790 -0.0003 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8973 -12.1893 -13.8941 2.5222 -0.0002 0.0000

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