GENERAL INFO

Title: 000000867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 4
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: -417.151188352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 2.8527 -0.0033 2.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6403 -49.6937 -38.3374 -0.0268 0.0020 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -417.151188352 Eh
Zero-point correction 0.073240 Eh
Thermal correction to Energy 0.079639 Eh
Thermal correction to Enthalpy 0.080584 Eh
Thermal correction to Gibbs Free Energy 0.041518 Eh
Sum of electronic and zero-point Energies -417.077948 Eh
Sum of electronic and thermal Energies -417.071549 Eh
Sum of electronic and thermal Enthalpies -417.070605 Eh
Sum of electronic and thermal Free Energies -417.109670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.8527 0.0006 2.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6402 -49.8065 -38.3374 -0.0023 0.0008 -0.0012

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