GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Methanol Methanol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8192
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 H 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -115.722441736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1523 0.8796 -1.3828 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8024 -7.0103 -15.4789 -2.6432 -1.3194 -1.1263

JOB |

Energies

Energy Value Units
SCF Done: -115.722441736 Eh
Zero-point correction 0.051499 Eh
Thermal correction to Energy 0.054812 Eh
Thermal correction to Enthalpy 0.055756 Eh
Thermal correction to Gibbs Free Energy 0.028767 Eh
Sum of electronic and zero-point Energies -115.670943 Eh
Sum of electronic and thermal Energies -115.667630 Eh
Sum of electronic and thermal Enthalpies -115.666686 Eh
Sum of electronic and thermal Free Energies -115.693675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1523 0.8796 -1.3828 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8024 -7.0103 -15.4789 -2.6432 -1.3194 -1.1263

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