GENERAL INFO

Title: 000001122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1104
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: -417.113391060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0656 3.3122 1.1260 3.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0140 -40.9095 -41.5311 -5.7612 0.4254 0.2773

JOB |

Energies

Energy Value Units
SCF Done: -417.113396104 Eh
Zero-point correction 0.072319 Eh
Thermal correction to Energy 0.079625 Eh
Thermal correction to Enthalpy 0.080569 Eh
Thermal correction to Gibbs Free Energy 0.040287 Eh
Sum of electronic and zero-point Energies -417.041077 Eh
Sum of electronic and thermal Energies -417.033771 Eh
Sum of electronic and thermal Enthalpies -417.032827 Eh
Sum of electronic and thermal Free Energies -417.073109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5837 -3.1424 0.9961 3.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4596 -42.5903 -41.4588 -5.2871 -0.6014 -0.4572

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