GENERAL INFO

Title: 000142039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -268.032956644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2008 0.6032 0.0000 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6477 -30.5269 -29.3529 -5.9049 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.032955346 Eh
Zero-point correction 0.087765 Eh
Thermal correction to Energy 0.093687 Eh
Thermal correction to Enthalpy 0.094632 Eh
Thermal correction to Gibbs Free Energy 0.058279 Eh
Sum of electronic and zero-point Energies -267.945191 Eh
Sum of electronic and thermal Energies -267.939268 Eh
Sum of electronic and thermal Enthalpies -267.938324 Eh
Sum of electronic and thermal Free Energies -267.974676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1859 0.6549 0.0000 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7599 -30.7987 -29.3529 5.9710 0.0001 0.0000

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