GENERAL INFO

Title: 000000756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1370
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: -228.756728893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6148 -2.7730 -0.4837 2.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8000 -20.5610 -23.3233 0.9079 -0.2048 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -228.756713715 Eh
Zero-point correction 0.058858 Eh
Thermal correction to Energy 0.063368 Eh
Thermal correction to Enthalpy 0.064313 Eh
Thermal correction to Gibbs Free Energy 0.032176 Eh
Sum of electronic and zero-point Energies -228.697856 Eh
Sum of electronic and thermal Energies -228.693345 Eh
Sum of electronic and thermal Enthalpies -228.692401 Eh
Sum of electronic and thermal Free Energies -228.724538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5644 2.8254 0.0055 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6885 -20.5837 -23.2450 -1.0508 0.0105 -0.0084

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