GENERAL INFO

Title: 000122029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92127
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: -228.656079322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -3.9890 -0.0001 3.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8582 -24.2600 -22.9507 -0.0015 0.1258 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -228.656083562 Eh
Zero-point correction 0.060067 Eh
Thermal correction to Energy 0.064183 Eh
Thermal correction to Enthalpy 0.065127 Eh
Thermal correction to Gibbs Free Energy 0.033369 Eh
Sum of electronic and zero-point Energies -228.596017 Eh
Sum of electronic and thermal Energies -228.591901 Eh
Sum of electronic and thermal Enthalpies -228.590957 Eh
Sum of electronic and thermal Free Energies -228.622715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.9890 0.0000 3.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8536 -24.5048 -22.9554 0.0002 -0.1240 0.0000

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