GENERAL INFO

Title: 000011199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 1
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -153.603046807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7846 -2.0872 0.0000 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2449 -16.7356 -21.1264 3.0018 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -153.603045220 Eh
Zero-point correction 0.054505 Eh
Thermal correction to Energy 0.058440 Eh
Thermal correction to Enthalpy 0.059384 Eh
Thermal correction to Gibbs Free Energy 0.029730 Eh
Sum of electronic and zero-point Energies -153.548540 Eh
Sum of electronic and thermal Energies -153.544605 Eh
Sum of electronic and thermal Enthalpies -153.543661 Eh
Sum of electronic and thermal Free Energies -153.573315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0842 1.9485 0.0000 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5199 -17.6617 -21.1264 -2.3907 0.0000 0.0000

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