GENERAL INFO

Title: meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93219
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
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 UFF
Solvent MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -115.719290945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6962 -0.0006 -0.8604 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9067 -13.5363 -12.5304 -0.0001 2.2774 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -115.719290945 Eh
Zero-point correction 0.051377 Eh
Thermal correction to Energy 0.054674 Eh
Thermal correction to Enthalpy 0.055618 Eh
Thermal correction to Gibbs Free Energy 0.028645 Eh
Sum of electronic and zero-point Energies -115.667914 Eh
Sum of electronic and thermal Energies -115.664617 Eh
Sum of electronic and thermal Enthalpies -115.663673 Eh
Sum of electronic and thermal Free Energies -115.690646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6962 -0.0006 -0.8604 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9067 -13.5363 -12.5304 -0.0001 2.2774 -0.0048

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