GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Methoxide Methoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8183
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 H 3 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: -1 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: -115.170246713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0197 -8.8018 0.0003 9.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1151 -34.9668 -16.4504 8.2111 -0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -115.170246713 Eh
Zero-point correction 0.034668 Eh
Thermal correction to Energy 0.037565 Eh
Thermal correction to Enthalpy 0.038509 Eh
Thermal correction to Gibbs Free Energy 0.012447 Eh
Sum of electronic and zero-point Energies -115.135579 Eh
Sum of electronic and thermal Energies -115.132682 Eh
Sum of electronic and thermal Enthalpies -115.131738 Eh
Sum of electronic and thermal Free Energies -115.157800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0197 -8.8018 0.0003 9.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1151 -34.9668 -16.4504 8.2111 -0.0004 -0.0007

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