GENERAL INFO

Title: 000008299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5401
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: -268.024258702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8498 -2.2986 0.0859 3.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3673 -30.9441 -29.3913 -3.5718 -0.4723 -0.2181

JOB |

Energies

Energy Value Units
SCF Done: -268.024270579 Eh
Zero-point correction 0.086498 Eh
Thermal correction to Energy 0.092623 Eh
Thermal correction to Enthalpy 0.093567 Eh
Thermal correction to Gibbs Free Energy 0.056883 Eh
Sum of electronic and zero-point Energies -267.937772 Eh
Sum of electronic and thermal Energies -267.931647 Eh
Sum of electronic and thermal Enthalpies -267.930703 Eh
Sum of electronic and thermal Free Energies -267.967387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9385 -2.1857 -0.0201 3.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7693 -31.6548 -29.3683 -3.5411 0.3929 0.0456

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