GENERAL INFO

Title: MeCOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59202
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C2H4O
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: 0 1

Full point group
Full point group C1 NOp 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: -153.840849130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9332 1.3529 0.0002 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5419 -17.5648 -17.4624 0.8421 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -153.840849130 Eh
Zero-point correction 0.055561 Eh
Thermal correction to Energy 0.059428 Eh
Thermal correction to Enthalpy 0.060372 Eh
Thermal correction to Gibbs Free Energy 0.030658 Eh
Sum of electronic and zero-point Energies -153.785289 Eh
Sum of electronic and thermal Energies -153.781421 Eh
Sum of electronic and thermal Enthalpies -153.780477 Eh
Sum of electronic and thermal Free Energies -153.810191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9332 1.3529 0.0002 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5419 -17.5648 -17.4624 0.8421 -0.0005 0.0002

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