GENERAL INFO

Title: Acetaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C2H4O
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -153.745493102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1576 1.4231 0.0001 3.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2866 -17.9618 -17.7995 -1.1131 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -153.745493102 Eh
Zero-point correction 0.055342 Eh
Thermal correction to Energy 0.060661 Eh
Thermal correction to Enthalpy 0.061843 Eh
Thermal correction to Gibbs Free Energy 0.027455 Eh
Sum of electronic and zero-point Energies -153.690151 Eh
Sum of electronic and thermal Energies -153.684832 Eh
Sum of electronic and thermal Enthalpies -153.683650 Eh
Sum of electronic and thermal Free Energies -153.718038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1576 1.4231 0.0001 3.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2866 -17.9618 -17.7995 -1.1131 0.0001 0.0000

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