GENERAL INFO

Title: ch3co_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66920
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3O
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: -153.071798871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0022 -0.4839 0.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8047 -13.8040 -12.9424 0.0003 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -153.071798871 Eh
Zero-point correction 0.044273 Eh
Thermal correction to Energy 0.047889 Eh
Thermal correction to Enthalpy 0.048833 Eh
Thermal correction to Gibbs Free Energy 0.020187 Eh
Sum of electronic and zero-point Energies -153.027525 Eh
Sum of electronic and thermal Energies -153.023910 Eh
Sum of electronic and thermal Enthalpies -153.022966 Eh
Sum of electronic and thermal Free Energies -153.051612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0022 -0.4839 0.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8047 -13.8040 -12.9424 0.0003 -0.0001 0.0001

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