GENERAL INFO

Title: ch3o-_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66914
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -115.238414006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0005 -3.5237 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0103 -17.0068 -21.4004 -0.0010 -0.0009 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -115.238414006 Eh
Zero-point correction 0.036052 Eh
Thermal correction to Energy 0.038963 Eh
Thermal correction to Enthalpy 0.039907 Eh
Thermal correction to Gibbs Free Energy 0.013794 Eh
Sum of electronic and zero-point Energies -115.202362 Eh
Sum of electronic and thermal Energies -115.199451 Eh
Sum of electronic and thermal Enthalpies -115.198507 Eh
Sum of electronic and thermal Free Energies -115.224620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0005 -3.5237 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0103 -17.0068 -21.4004 -0.0010 -0.0009 -0.0035

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