GENERAL INFO

Title: 000006581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -266.828839044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6875 -1.3736 0.0008 1.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1625 -33.3079 -30.5904 0.0014 0.0007 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -266.828840598 Eh
Zero-point correction 0.064993 Eh
Thermal correction to Energy 0.070107 Eh
Thermal correction to Enthalpy 0.071051 Eh
Thermal correction to Gibbs Free Energy 0.036923 Eh
Sum of electronic and zero-point Energies -266.763847 Eh
Sum of electronic and thermal Energies -266.758734 Eh
Sum of electronic and thermal Enthalpies -266.757790 Eh
Sum of electronic and thermal Free Energies -266.791918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6663 -1.3840 0.0000 1.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1250 -33.3378 -30.5904 0.2346 0.0007 -0.0004

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