GENERAL INFO

Title: 000164769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -228.801478931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2544 1.1142 -0.0029 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4906 -25.9698 -23.2359 -5.5325 0.0050 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -228.801480646 Eh
Zero-point correction 0.059594 Eh
Thermal correction to Energy 0.064331 Eh
Thermal correction to Enthalpy 0.065276 Eh
Thermal correction to Gibbs Free Energy 0.031718 Eh
Sum of electronic and zero-point Energies -228.741887 Eh
Sum of electronic and thermal Energies -228.737149 Eh
Sum of electronic and thermal Enthalpies -228.736205 Eh
Sum of electronic and thermal Free Energies -228.769763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 -1.4966 0.0026 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3427 -29.2788 -23.2360 2.5753 -0.0041 -0.0090

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