GENERAL INFO

Title: 000013002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10362
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: -266.765882622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9554 -2.1816 -0.7037 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8114 -28.9856 -26.3150 -3.6759 1.7311 -0.1994

JOB |

Energies

Energy Value Units
SCF Done: -266.765880717 Eh
Zero-point correction 0.064230 Eh
Thermal correction to Energy 0.069250 Eh
Thermal correction to Enthalpy 0.070195 Eh
Thermal correction to Gibbs Free Energy 0.036216 Eh
Sum of electronic and zero-point Energies -266.701651 Eh
Sum of electronic and thermal Energies -266.696630 Eh
Sum of electronic and thermal Enthalpies -266.695686 Eh
Sum of electronic and thermal Free Energies -266.729665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2604 1.9783 -0.2340 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8069 -29.6137 -26.1451 -4.7000 -1.7358 -0.6326

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